# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1ht
_database_code_depnum_ccdc_archive 'CCDC 1898785'
loop_
_audit_author_name
_audit_author_address
'Huang Rui-kang'
;Sun yat-sen Univ
China
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_audit_creation_date             2019-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B F4, C12 H24 O6, C12 H12 N3'
_chemical_formula_sum            'C24 H36 B F4 N3 O6'
_chemical_formula_weight         549.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.32950(13)
_cell_length_b                   18.8925(4)
_cell_length_c                   18.0731(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.5471(13)
_cell_angle_gamma                90
_cell_volume                     2819.44(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      76.1270
_cell_measurement_theta_min      2.4560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18299
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_temperature      260(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4406
_reflns_number_total             5245
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1148P)²+0.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C7A-C8A = C7B-C8B = C6B-C5B = C6A-C5A = C3B-C4B = C3A-C4A = C1B-C2B = C2A-C1A
 = C12B-C11B = C12A-C11A = C10B-C9B = C10A-C9A
 1.52 with sigma of 0.02
 O5A-C8A = O5B-C8B = O5A-C9A = O5B-C9B = O6A-C10A = O6B-C10B = O6A-C11A = O6B-
 C11B = O1A-C12A = O1B-C12B = O1A-C1A = O1B-C1B = O2A-C2A = O2B-C2B = O2B-C3B =
 O2A-C3A = O3A-C4A = O3B-C4B = O3B-C5B = O3A-C5A = O4A-C6A = O4B-C6B = O4A-C7A =
  O4B-C7B
 1.45 with sigma of 0.02
 N2B-C16B = N3B-C19B
 1.42 with sigma of 0.02
 F1B-F2B \\sim F1B-F3B \\sim F1B-F4B \\sim F2B-F3B \\sim F2B-F4B \\sim F3B-F4B
 with sigma of 0.04
 N3A-N2A \\sim N3B-N2B
 with sigma of 0.01
 F1A-F2A \\sim F1A-F3A \\sim F1A-F4A \\sim F2A-F3A \\sim F2A-F4A \\sim F3A-F4A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N2B \\sim N3B \\sim N2A \\sim N3A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim
C9B \\sim C10B \\sim C11B \\sim C12B \\sim C1A \\sim C2A \\sim C3A \\sim C4A
\\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim
C12A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(C1B)=Sof(H1Ba)=
 Sof(H1Bb)=Sof(C2B)=Sof(H2Ba)=Sof(H2Bb)=Sof(C3B)=Sof(H3Ba)=Sof(H3Bb)=Sof(C4B)=
 Sof(H4Ba)=Sof(H4Bb)=Sof(C5B)=Sof(H5Ba)=Sof(H5Bb)=Sof(C6B)=Sof(H6Ba)=Sof(H6Bb)=
 Sof(C7B)=Sof(H7Ba)=Sof(H7Bb)=Sof(C8B)=Sof(H8Ba)=Sof(H8Bb)=Sof(C9B)=Sof(H9Ba)=
 Sof(H9Bb)=Sof(C10B)=Sof(H10c)=Sof(H10d)=Sof(C11B)=Sof(H11c)=Sof(H11d)=
 Sof(C12B)=Sof(H12c)=Sof(H12d)=Sof(N1B)=Sof(H1Bc)=Sof(H1Bd)=Sof(H1Be)=Sof(N2B)=
 Sof(N3B)=Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C13B)=Sof(C14B)=
 Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C24B)=Sof(H24B)=Sof(C19B)=Sof(C20B)=
 Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(F1B)=
 Sof(F2B)=Sof(F3B)=Sof(F4B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(O2A)=Sof(N1A)=Sof(H1Ac)=Sof(H1Ad)=
 Sof(H1Ae)=Sof(O1A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(N2A)=Sof(N3A)=
 Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=Sof(C3A)=Sof(H3Aa)=
 Sof(H3Ab)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(C5A)=Sof(H5Aa)=Sof(H5Ab)=Sof(C6A)=
 Sof(H6Aa)=Sof(H6Ab)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=
 Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10a)=Sof(H10b)=Sof(C11A)=Sof(H11a)=
 Sof(H11b)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(C15A)=Sof(H15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=
 Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1B(H1Ba,H1Bb), C2B(H2Ba,H2Bb), C3B(H3Ba,H3Bb), C4B(H4Ba,H4Bb), C5B(H5Ba,
 H5Bb), C6B(H6Ba,H6Bb), C7B(H7Ba,H7Bb), C8B(H8Ba,H8Bb), C9B(H9Ba,H9Bb),
 C10B(H10c,H10d), C11B(H11c,H11d), C12B(H12c,H12d), C1A(H1Aa,H1Ab), C2A(H2Aa,
 H2Ab), C3A(H3Aa,H3Ab), C4A(H4Aa,H4Ab), C5A(H5Aa,H5Ab), C6A(H6Aa,H6Ab),
 C7A(H7Aa,H7Ab), C8A(H8Aa,H8Ab), C9A(H9Aa,H9Ab), C10A(H10a,H10b), C11A(H11a,
 H11b), C12A(H12a,H12b)
5.b Aromatic/amide H refined with riding coordinates:
 C17B(H17B), C18B(H18B), C14B(H14B), C15B(H15B), C24B(H24B), C20B(H20B),
 C21B(H21B), C22B(H22B), C23B(H23B), C15A(H15A), C14A(H14A), C18A(H18A),
 C17A(H17A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A)
5.c Fitted hexagon refined as free rotating group:
 C16B(C17B,C18B,C13B,C14B,C15B), C24B(C19B,C20B,C21B,C22B,C23B), C15A(C14A,
 C13A,C18A,C17A,C16A), C19A(C20A,C21A,C22A,C23A,C24A)
5.d Idealised Me refined as rotating group:
 N1A(H1Ac,H1Ad,H1Ae), N1B(H1Bc,H1Bd,H1Be)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B 0.3146(4) 0.61678(13) 0.10115(13) 0.0902(7) Uani 1 1 d . . . . .
F1A F 0.3671(8) 0.6007(3) 0.1721(2) 0.162(2) Uani 0.713(4) 1 d D . P A 2
F2A F 0.4309(7) 0.6348(3) 0.0613(2) 0.182(3) Uani 0.713(4) 1 d D . P A 2
F3A F 0.2612(4) 0.55263(16) 0.07115(19) 0.1110(9) Uani 0.713(4) 1 d D . P A 2
F4A F 0.2109(9) 0.6660(3) 0.0961(4) 0.271(4) Uani 0.713(4) 1 d D . P A 2
O2A O 0.4465(4) 0.8882(2) 0.1802(2) 0.0859(8) Uani 0.713(4) 1 d D . P A 1
O1B O 0.631(2) 0.7831(10) 0.1389(10) 0.117(6) Uani 0.287(4) 1 d D . P A 2
O2B O 0.3946(14) 0.8695(5) 0.1954(5) 0.104(3) Uani 0.287(4) 1 d D . P A 2
O3B O 0.5355(7) 0.9593(3) 0.3061(3) 0.0968(19) Uani 0.287(4) 1 d D . P A 2
O4B O 0.820(2) 0.9230(10) 0.3757(10) 0.111(5) Uani 0.287(4) 1 d D . P A 2
O5B O 1.005(2) 0.8199(9) 0.3283(11) 0.133(6) Uani 0.287(4) 1 d D . P A 2
O6B O 0.8997(19) 0.7310(9) 0.2334(8) 0.127(5) Uani 0.287(4) 1 d D . P A 2
C1B C 0.5141(17) 0.8154(9) 0.0858(9) 0.088(6) Uani 0.287(4) 1 d D U P A 2
H1BA H 0.4771 0.7818 0.0468 0.105 Uiso 0.287(4) 1 calc R . P A 2
H1BB H 0.5625 0.8553 0.0631 0.105 Uiso 0.287(4) 1 calc R . P A 2
C2B C 0.3753(17) 0.8401(7) 0.1217(7) 0.080(5) Uani 0.287(4) 1 d D U P A 2
H2BA H 0.3194 0.8753 0.0889 0.096 Uiso 0.287(4) 1 calc R . P A 2
H2BB H 0.3020 0.8002 0.1222 0.096 Uiso 0.287(4) 1 calc R . P A 2
C3B C 0.344(3) 0.9410(10) 0.1939(12) 0.115(6) Uani 0.287(4) 1 d D U P A 2
H3BA H 0.2314 0.9463 0.1727 0.138 Uiso 0.287(4) 1 calc R . P A 2
H3BB H 0.4116 0.9711 0.1673 0.138 Uiso 0.287(4) 1 calc R . P A 2
C4B C 0.369(2) 0.9541(15) 0.2750(14) 0.122(7) Uani 0.287(4) 1 d D U P A 2
H4BA H 0.3146 0.9977 0.2851 0.146 Uiso 0.287(4) 1 calc R . P A 2
H4BB H 0.3192 0.9160 0.2998 0.146 Uiso 0.287(4) 1 calc R . P A 2
C5B C 0.5850(18) 0.9821(8) 0.3812(8) 0.109(4) Uani 0.287(4) 1 d D U P A 2
H5BA H 0.5474 0.9484 0.4155 0.131 Uiso 0.287(4) 1 calc R . P A 2
H5BB H 0.5357 1.0276 0.3891 0.131 Uiso 0.287(4) 1 calc R . P A 2
C6B C 0.7618(19) 0.9886(11) 0.3970(12) 0.113(6) Uani 0.287(4) 1 d D U P A 2
H6BA H 0.8010 1.0267 0.3681 0.135 Uiso 0.287(4) 1 calc R . P A 2
H6BB H 0.7953 0.9975 0.4496 0.135 Uiso 0.287(4) 1 calc R . P A 2
C7B C 0.989(3) 0.9275(14) 0.3990(16) 0.119(6) Uani 0.287(4) 1 d D U P A 2
H7BA H 1.0078 0.9418 0.4510 0.143 Uiso 0.287(4) 1 calc R . P A 2
H7BB H 1.0356 0.9631 0.3696 0.143 Uiso 0.287(4) 1 calc R . P A 2
C8B C 1.067(4) 0.8583(13) 0.3898(12) 0.119(8) Uani 0.287(4) 1 d D U P A 2
H8BA H 1.1811 0.8663 0.3874 0.143 Uiso 0.287(4) 1 calc R . P A 2
H8BB H 1.0586 0.8299 0.4339 0.143 Uiso 0.287(4) 1 calc R . P A 2
C9B C 1.080(3) 0.7524(11) 0.3374(11) 0.148(7) Uani 0.287(4) 1 d D U P A 2
H9BA H 1.0236 0.7214 0.3679 0.177 Uiso 0.287(4) 1 calc R . P A 2
H9BB H 1.1927 0.7564 0.3591 0.177 Uiso 0.287(4) 1 calc R . P A 2
C10B C 1.066(2) 0.7282(13) 0.2603(12) 0.118(7) Uani 0.287(4) 1 d D U P A 2
H10C H 1.1265 0.7587 0.2310 0.141 Uiso 0.287(4) 1 calc R . P A 2
H10D H 1.1059 0.6802 0.2578 0.141 Uiso 0.287(4) 1 calc R . P A 2
C11B C 0.865(3) 0.7108(12) 0.1568(10) 0.174(7) Uani 0.287(4) 1 d D U P A 2
H11C H 0.8646 0.6595 0.1564 0.209 Uiso 0.287(4) 1 calc R . P A 2
H11D H 0.9588 0.7251 0.1336 0.209 Uiso 0.287(4) 1 calc R . P A 2
C12B C 0.724(3) 0.7326(13) 0.1056(13) 0.134(8) Uani 0.287(4) 1 d D U P A 2
H12C H 0.7588 0.7526 0.0609 0.161 Uiso 0.287(4) 1 calc R . P A 2
H12D H 0.6573 0.6915 0.0910 0.161 Uiso 0.287(4) 1 calc R . P A 2
N1A N 0.6536(9) 0.8091(3) 0.2940(3) 0.0547(11) Uani 0.713(4) 1 d . . P A 1
H1AC H 0.6033 0.8500 0.2995 0.066 Uiso 0.713(4) 1 calc GR . P A 1
H1AD H 0.6374 0.7961 0.2463 0.066 Uiso 0.713(4) 1 calc GR . P A 1
H1AE H 0.7593 0.8143 0.3085 0.066 Uiso 0.713(4) 1 calc GR . P A 1
N1B N 0.685(2) 0.8150(10) 0.2961(10) 0.067(4) Uani 0.287(4) 1 d . . P A 2
H1BC H 0.6093 0.8348 0.2632 0.081 Uiso 0.287(4) 1 calc GR . P A 2
H1BD H 0.7543 0.7911 0.2719 0.081 Uiso 0.287(4) 1 calc GR . P A 2
H1BE H 0.7380 0.8485 0.3240 0.081 Uiso 0.287(4) 1 calc GR . P A 2
N2B N 0.4405(10) 0.6262(4) 0.5086(7) 0.093(3) Uani 0.287(4) 1 d D U P A 2
N3B N 0.3502(11) 0.5810(4) 0.4774(6) 0.087(3) Uani 0.287(4) 1 d D U P A 2
C16B C 0.4858(11) 0.6715(5) 0.4415(5) 0.058(2) Uani 0.287(4) 1 d D . P A 2
C17B C 0.4569(13) 0.6603(5) 0.3649(5) 0.078(3) Uani 0.287(4) 1 d G . P A 2
H17B H 0.3968 0.6213 0.3461 0.094 Uiso 0.287(4) 1 calc R . P A 2
C18B C 0.5178(18) 0.7075(7) 0.3165(4) 0.078(4) Uani 0.287(4) 1 d G . P A 2
H18B H 0.4985 0.7000 0.2652 0.094 Uiso 0.287(4) 1 calc R . P A 2
C13B C 0.6076(19) 0.7657(7) 0.3447(5) 0.085(4) Uani 0.287(4) 1 d G . P A 2
C14B C 0.6365(17) 0.7769(6) 0.4213(6) 0.068(2) Uani 0.287(4) 1 d G . P A 2
H14B H 0.6966 0.8159 0.4401 0.081 Uiso 0.287(4) 1 calc R . P A 2
C15B C 0.5756(15) 0.7298(6) 0.4697(4) 0.071(2) Uani 0.287(4) 1 d G . P A 2
H15B H 0.5949 0.7373 0.5210 0.085 Uiso 0.287(4) 1 calc R . P A 2
C24B C 0.2037(18) 0.4859(8) 0.5203(5) 0.101(4) Uani 0.287(4) 1 d . . P A 2
H24B H 0.1636 0.4815 0.4700 0.121 Uiso 0.287(4) 1 calc R . P A 2
C19B C 0.3108(13) 0.5403(7) 0.5439(5) 0.083(4) Uani 0.287(4) 1 d DG . P A 2
C20B C 0.3706(12) 0.5469(6) 0.6191(6) 0.076(3) Uani 0.287(4) 1 d G . P A 2
H20B H 0.4423 0.5833 0.6349 0.091 Uiso 0.287(4) 1 calc R . P A 2
C21B C 0.3233(17) 0.4992(7) 0.6706(5) 0.103(4) Uani 0.287(4) 1 d G . P A 2
H21B H 0.3633 0.5037 0.7209 0.124 Uiso 0.287(4) 1 calc R . P A 2
C22B C 0.216(2) 0.4449(7) 0.6470(8) 0.078(5) Uani 0.287(4) 1 d G . P A 2
H22B H 0.1846 0.4130 0.6815 0.094 Uiso 0.287(4) 1 calc R . P A 2
C23B C 0.156(2) 0.4382(7) 0.5719(8) 0.156(10) Uani 0.287(4) 1 d G . P A 2
H23B H 0.0847 0.4019 0.5561 0.187 Uiso 0.287(4) 1 calc R . P A 2
F1B F 0.2981(19) 0.6224(7) 0.1738(7) 0.150(5) Uani 0.287(4) 1 d D . P A 1
F2B F 0.4727(12) 0.6186(6) 0.0908(10) 0.204(8) Uani 0.287(4) 1 d D . P A 1
F3B F 0.1841(17) 0.5876(7) 0.0648(5) 0.186(6) Uani 0.287(4) 1 d D . P A 1
F4B F 0.2632(14) 0.6855(4) 0.0818(5) 0.166(5) Uani 0.287(4) 1 d D . P A 1
O1A O 0.6169(7) 0.7692(3) 0.1410(2) 0.0731(9) Uani 0.713(4) 1 d D . P A 1
O3A O 0.4602(3) 0.92214(12) 0.33287(12) 0.0898(7) Uani 0.713(4) 1 d D . P A 1
O4A O 0.7988(7) 0.9214(2) 0.3900(3) 0.0767(10) Uani 0.713(4) 1 d D . P A 1
O5A O 1.0135(6) 0.8354(3) 0.3244(2) 0.0760(9) Uani 0.713(4) 1 d D . P A 1
O6A O 0.8824(7) 0.7137(2) 0.2368(3) 0.0832(12) Uani 0.713(4) 1 d D . P A 1
N2A N 0.3818(4) 0.60268(17) 0.46045(13) 0.0597(7) Uani 0.713(4) 1 d D U P A 1
N3A N 0.4171(4) 0.60088(16) 0.53000(13) 0.0616(6) Uani 0.713(4) 1 d D U P A 1
C1A C 0.5159(10) 0.8089(4) 0.0904(4) 0.102(3) Uani 0.713(4) 1 d D U P A 1
H1AA H 0.4697 0.7785 0.0499 0.122 Uiso 0.713(4) 1 calc R . P A 1
H1AB H 0.5795 0.8450 0.0695 0.122 Uiso 0.713(4) 1 calc R . P A 1
C2A C 0.3857(10) 0.8428(5) 0.1231(5) 0.127(3) Uani 0.713(4) 1 d D U P A 1
H2AA H 0.3179 0.8691 0.0849 0.152 Uiso 0.713(4) 1 calc R . P A 1
H2AB H 0.3192 0.8069 0.1425 0.152 Uiso 0.713(4) 1 calc R . P A 1
C3A C 0.3261(11) 0.9275(4) 0.2120(4) 0.0962(16) Uani 0.713(4) 1 d D U P A 1
H3AA H 0.2494 0.8950 0.2297 0.115 Uiso 0.713(4) 1 calc R . P A 1
H3AB H 0.2675 0.9574 0.1741 0.115 Uiso 0.713(4) 1 calc R . P A 1
C4A C 0.4007(9) 0.9721(4) 0.2751(4) 0.0927(16) Uani 0.713(4) 1 d D U P A 1
H4AA H 0.4886 1.0002 0.2604 0.111 Uiso 0.713(4) 1 calc R . P A 1
H4AB H 0.3210 1.0035 0.2921 0.111 Uiso 0.713(4) 1 calc R . P A 1
C5A C 0.5295(6) 0.9563(3) 0.3998(2) 0.1048(13) Uani 0.713(4) 1 d D U P A 1
H5AA H 0.5279 0.9238 0.4412 0.126 Uiso 0.713(4) 1 calc R . P A 1
H5AB H 0.4629 0.9967 0.4088 0.126 Uiso 0.713(4) 1 calc R . P A 1
C6A C 0.6978(8) 0.9806(2) 0.3980(3) 0.0874(16) Uani 0.713(4) 1 d D U P A 1
H6AA H 0.7014 1.0130 0.3566 0.105 Uiso 0.713(4) 1 calc R . P A 1
H6AB H 0.7360 1.0056 0.4439 0.105 Uiso 0.713(4) 1 calc R . P A 1
C7A C 0.9638(9) 0.9354(3) 0.3970(5) 0.096(2) Uani 0.713(4) 1 d D U P A 1
H7AA H 0.9973 0.9600 0.4435 0.116 Uiso 0.713(4) 1 calc R . P A 1
H7AB H 0.9873 0.9655 0.3563 0.116 Uiso 0.713(4) 1 calc R . P A 1
C8A C 1.0528(12) 0.8684(5) 0.3956(4) 0.094(2) Uani 0.713(4) 1 d D U P A 1
H8AA H 1.1683 0.8774 0.4050 0.113 Uiso 0.713(4) 1 calc R . P A 1
H8AB H 1.0241 0.8373 0.4345 0.113 Uiso 0.713(4) 1 calc R . P A 1
C9A C 1.0982(7) 0.7727(3) 0.3153(3) 0.0931(13) Uani 0.713(4) 1 d D U P A 1
H9AA H 1.0801 0.7394 0.3542 0.112 Uiso 0.713(4) 1 calc R . P A 1
H9AB H 1.2133 0.7826 0.3197 0.112 Uiso 0.713(4) 1 calc R . P A 1
C10A C 1.0413(7) 0.7405(4) 0.2390(4) 0.0953(16) Uani 0.713(4) 1 d D U P A 1
H10A H 1.0435 0.7763 0.2007 0.114 Uiso 0.713(4) 1 calc R . P A 1
H10B H 1.1141 0.7026 0.2290 0.114 Uiso 0.713(4) 1 calc R . P A 1
C11A C 0.8205(5) 0.68291(18) 0.1698(3) 0.0876(11) Uani 0.713(4) 1 d D U P A 1
H11A H 0.7370 0.6492 0.1784 0.105 Uiso 0.713(4) 1 calc R . P A 1
H11B H 0.9060 0.6572 0.1499 0.105 Uiso 0.713(4) 1 calc R . P A 1
C12A C 0.7503(9) 0.7365(3) 0.1137(4) 0.0849(15) Uani 0.713(4) 1 d D U P A 1
H12A H 0.8313 0.7717 0.1061 0.102 Uiso 0.713(4) 1 calc R . P A 1
H12B H 0.7150 0.7136 0.0663 0.102 Uiso 0.713(4) 1 calc R . P A 1
C15A C 0.5435(5) 0.7093(2) 0.45774(14) 0.0614(9) Uani 0.713(4) 1 d . . P A 1
H15A H 0.5578 0.7120 0.5096 0.074 Uiso 0.713(4) 1 calc R . P A 1
C14A C 0.6121(6) 0.76020(19) 0.4160(2) 0.0646(9) Uani 0.713(4) 1 d G . P A 1
H14A H 0.6722 0.7970 0.4400 0.077 Uiso 0.713(4) 1 calc R . P A 1
C13A C 0.5907(6) 0.7561(2) 0.3386(2) 0.0505(7) Uani 0.713(4) 1 d G . P A 1
C18A C 0.5008(6) 0.7011(2) 0.30282(14) 0.0592(8) Uani 0.713(4) 1 d G . P A 1
H18A H 0.4865 0.6983 0.2510 0.071 Uiso 0.713(4) 1 calc R . P A 1
C17A C 0.4323(5) 0.65014(18) 0.34451(17) 0.0592(7) Uani 0.713(4) 1 d G . P A 1
H17A H 0.3721 0.6133 0.3206 0.071 Uiso 0.713(4) 1 calc R . P A 1
C16A C 0.4536(4) 0.65425(17) 0.42197(17) 0.0581(8) Uani 0.713(4) 1 d G . P A 1
C19A C 0.3430(5) 0.5472(2) 0.5696(2) 0.0571(9) Uani 0.713(4) 1 d . . P A 1
C20A C 0.3757(5) 0.5472(3) 0.6471(2) 0.0804(11) Uani 0.713(4) 1 d G . P A 1
H20A H 0.4452 0.5809 0.6712 0.096 Uiso 0.713(4) 1 calc R . P A 1
C21A C 0.3046(7) 0.4968(3) 0.68839(19) 0.0949(14) Uani 0.713(4) 1 d G . P A 1
H21A H 0.3265 0.4967 0.7402 0.114 Uiso 0.713(4) 1 calc R . P A 1
C22A C 0.2007(8) 0.4464(3) 0.6523(3) 0.094(3) Uani 0.713(4) 1 d G . P A 1
H22A H 0.1531 0.4126 0.6800 0.113 Uiso 0.713(4) 1 calc R . P A 1
C23A C 0.1679(6) 0.4464(3) 0.5749(3) 0.0881(16) Uani 0.713(4) 1 d G . P A 1
H23A H 0.0984 0.4127 0.5507 0.106 Uiso 0.713(4) 1 calc R . P A 1
C24A C 0.2391(5) 0.4968(3) 0.5335(2) 0.0830(11) Uani 0.713(4) 1 d G . P A 1
H24A H 0.2172 0.4968 0.4817 0.100 Uiso 0.713(4) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B F1A 1.334(5) . ?
B F2A 1.325(4) . ?
B F3A 1.377(4) . ?
B F4A 1.265(5) . ?
B F1B 1.342(12) . ?
B F2B 1.355(10) . ?
B F3B 1.315(8) . ?
B F4B 1.398(9) . ?
O2A C2A 1.387(8) . ?
O2A C3A 1.427(8) . ?
O1B C1B 1.413(17) . ?
O1B C12B 1.411(18) . ?
O2B C2B 1.431(13) . ?
O2B C3B 1.414(17) . ?
O3B C4B 1.429(18) . ?
O3B C5B 1.432(13) . ?
O4B C6B 1.403(16) . ?
O4B C7B 1.417(18) . ?
O5B C8B 1.370(16) . ?
O5B C9B 1.422(17) . ?
O6B C10B 1.403(17) . ?
O6B C11B 1.428(16) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.474(17) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.475(19) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.468(14) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.481(18) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.457(18) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.459(18) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
N1A H1AC 0.8900 . ?
N1A H1AD 0.8900 . ?
N1A H1AE 0.8900 . ?
N1A C13A 1.428(8) . ?
N1B H1BC 0.8900 . ?
N1B H1BD 0.8900 . ?
N1B H1BE 0.8900 . ?
N1B C13B 1.48(2) . ?
N2B N3B 1.226(8) . ?
N2B C16B 1.570(12) . ?
N3B C19B 1.499(12) . ?
C16B C17B 1.3900 . ?
C16B C15B 1.3900 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B H14B 0.9300 . ?
C14B C15B 1.3900 . ?
C15B H15B 0.9300 . ?
C24B H24B 0.9300 . ?
C24B C19B 1.3900 . ?
C24B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
O1A C1A 1.380(8) . ?
O1A C12A 1.416(7) . ?
O3A C4A 1.445(7) . ?
O3A C5A 1.425(5) . ?
O4A C6A 1.420(6) . ?
O4A C7A 1.388(8) . ?
O5A C8A 1.428(6) . ?
O5A C9A 1.400(6) . ?
O6A C10A 1.413(7) . ?
O6A C11A 1.381(6) . ?
N2A N3A 1.253(3) . ?
N2A C16A 1.379(4) . ?
N3A C19A 1.428(4) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.449(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.487(9) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.480(7) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.468(9) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.524(8) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.497(7) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C15A C16A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C13A 1.3900 . ?
C13A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C16A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1A B F3A 103.1(3) . . ?
F2A B F1A 114.2(4) . . ?
F2A B F3A 103.5(3) . . ?
F4A B F1A 111.8(4) . . ?
F4A B F2A 108.2(4) . . ?
F4A B F3A 115.9(5) . . ?
F1B B F2B 111.1(9) . . ?
F1B B F4B 96.0(7) . . ?
F2B B F4B 102.3(7) . . ?
F3B B F1B 109.7(9) . . ?
F3B B F2B 134.1(9) . . ?
F3B B F4B 93.4(7) . . ?
C2A O2A C3A 114.5(6) . . ?
C12B O1B C1B 111.7(17) . . ?
C3B O2B C2B 110.9(13) . . ?
C4B O3B C5B 122.5(12) . . ?
C6B O4B C7B 103.2(19) . . ?
C8B O5B C9B 105(2) . . ?
C10B O6B C11B 112.8(16) . . ?
O1B C1B H1BA 109.6 . . ?
O1B C1B H1BB 109.6 . . ?
O1B C1B C2B 110.5(14) . . ?
H1BA C1B H1BB 108.1 . . ?
C2B C1B H1BA 109.6 . . ?
C2B C1B H1BB 109.6 . . ?
O2B C2B C1B 122.2(13) . . ?
O2B C2B H2BA 106.8 . . ?
O2B C2B H2BB 106.8 . . ?
C1B C2B H2BA 106.8 . . ?
C1B C2B H2BB 106.8 . . ?
H2BA C2B H2BB 106.6 . . ?
O2B C3B H3BA 112.2 . . ?
O2B C3B H3BB 112.2 . . ?
O2B C3B C4B 97.9(17) . . ?
H3BA C3B H3BB 109.8 . . ?
C4B C3B H3BA 112.2 . . ?
C4B C3B H3BB 112.2 . . ?
O3B C4B C3B 114(2) . . ?
O3B C4B H4BA 108.8 . . ?
O3B C4B H4BB 108.8 . . ?
C3B C4B H4BA 108.8 . . ?
C3B C4B H4BB 108.8 . . ?
H4BA C4B H4BB 107.6 . . ?
O3B C5B H5BA 109.3 . . ?
O3B C5B H5BB 109.3 . . ?
O3B C5B C6B 111.4(13) . . ?
H5BA C5B H5BB 108.0 . . ?
C6B C5B H5BA 109.3 . . ?
C6B C5B H5BB 109.3 . . ?
O4B C6B C5B 104.2(16) . . ?
O4B C6B H6BA 110.9 . . ?
O4B C6B H6BB 110.9 . . ?
C5B C6B H6BA 110.9 . . ?
C5B C6B H6BB 110.9 . . ?
H6BA C6B H6BB 108.9 . . ?
O4B C7B H7BA 109.6 . . ?
O4B C7B H7BB 109.6 . . ?
O4B C7B C8B 110(2) . . ?
H7BA C7B H7BB 108.1 . . ?
C8B C7B H7BA 109.6 . . ?
C8B C7B H7BB 109.6 . . ?
O5B C8B C7B 116(2) . . ?
O5B C8B H8BA 108.4 . . ?
O5B C8B H8BB 108.4 . . ?
C7B C8B H8BA 108.4 . . ?
C7B C8B H8BB 108.4 . . ?
H8BA C8B H8BB 107.4 . . ?
O5B C9B H9BA 111.6 . . ?
O5B C9B H9BB 111.6 . . ?
O5B C9B C10B 101.0(16) . . ?
H9BA C9B H9BB 109.4 . . ?
C10B C9B H9BA 111.6 . . ?
C10B C9B H9BB 111.6 . . ?
O6B C10B C9B 105.9(18) . . ?
O6B C10B H10C 110.6 . . ?
O6B C10B H10D 110.6 . . ?
C9B C10B H10C 110.6 . . ?
C9B C10B H10D 110.6 . . ?
H10C C10B H10D 108.7 . . ?
O6B C11B H11C 105.9 . . ?
O6B C11B H11D 105.9 . . ?
O6B C11B C12B 125.6(16) . . ?
H11C C11B H11D 106.2 . . ?
C12B C11B H11C 105.9 . . ?
C12B C11B H11D 105.9 . . ?
O1B C12B C11B 111.2(18) . . ?
O1B C12B H12C 109.4 . . ?
O1B C12B H12D 109.4 . . ?
C11B C12B H12C 109.4 . . ?
C11B C12B H12D 109.4 . . ?
H12C C12B H12D 108.0 . . ?
H1AC N1A H1AD 109.5 . . ?
H1AC N1A H1AE 109.5 . . ?
H1AD N1A H1AE 109.5 . . ?
C13A N1A H1AC 109.5 . . ?
C13A N1A H1AD 109.5 . . ?
C13A N1A H1AE 109.5 . . ?
H1BC N1B H1BD 109.5 . . ?
H1BC N1B H1BE 109.5 . . ?
H1BD N1B H1BE 109.5 . . ?
C13B N1B H1BC 109.5 . . ?
C13B N1B H1BD 109.5 . . ?
C13B N1B H1BE 109.5 . . ?
N3B N2B C16B 102.7(11) . . ?
N2B N3B C19B 100.1(12) . . ?
C17B C16B N2B 131.2(6) . . ?
C17B C16B C15B 120.0 . . ?
C15B C16B N2B 108.7(6) . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B C17B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C18B C13B N1B 122.3(10) . . ?
C14B C13B N1B 117.5(10) . . ?
C14B C13B C18B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C19B C24B C23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C19B N3B 109.4(9) . . ?
C24B C19B C20B 120.0 . . ?
C20B C19B N3B 130.4(9) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C1A O1A C12A 116.3(5) . . ?
C5A O3A C4A 112.3(4) . . ?
C7A O4A C6A 115.7(5) . . ?
C9A O5A C8A 114.6(5) . . ?
C11A O6A C10A 114.6(5) . . ?
N3A N2A C16A 117.7(4) . . ?
N2A N3A C19A 117.6(4) . . ?
O1A C1A H1AA 108.9 . . ?
O1A C1A H1AB 108.9 . . ?
O1A C1A C2A 113.2(6) . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C1A H1AA 108.9 . . ?
C2A C1A H1AB 108.9 . . ?
O2A C2A C1A 110.9(6) . . ?
O2A C2A H2AA 109.5 . . ?
O2A C2A H2AB 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.0 . . ?
O2A C3A H3AA 109.4 . . ?
O2A C3A H3AB 109.4 . . ?
O2A C3A C4A 111.0(7) . . ?
H3AA C3A H3AB 108.0 . . ?
C4A C3A H3AA 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
O3A C4A C3A 104.6(6) . . ?
O3A C4A H4AA 110.8 . . ?
O3A C4A H4AB 110.8 . . ?
C3A C4A H4AA 110.8 . . ?
C3A C4A H4AB 110.8 . . ?
H4AA C4A H4AB 108.9 . . ?
O3A C5A H5AA 108.8 . . ?
O3A C5A H5AB 108.8 . . ?
O3A C5A C6A 113.7(4) . . ?
H5AA C5A H5AB 107.7 . . ?
C6A C5A H5AA 108.8 . . ?
C6A C5A H5AB 108.8 . . ?
O4A C6A C5A 109.5(4) . . ?
O4A C6A H6AA 109.8 . . ?
O4A C6A H6AB 109.8 . . ?
C5A C6A H6AA 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.2 . . ?
O4A C7A H7AA 109.8 . . ?
O4A C7A H7AB 109.8 . . ?
O4A C7A C8A 109.2(5) . . ?
H7AA C7A H7AB 108.3 . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
O5A C8A C7A 109.6(6) . . ?
O5A C8A H8AA 109.8 . . ?
O5A C8A H8AB 109.8 . . ?
C7A C8A H8AA 109.8 . . ?
C7A C8A H8AB 109.8 . . ?
H8AA C8A H8AB 108.2 . . ?
O5A C9A H9AA 109.6 . . ?
O5A C9A H9AB 109.6 . . ?
O5A C9A C10A 110.1(5) . . ?
H9AA C9A H9AB 108.2 . . ?
C10A C9A H9AA 109.6 . . ?
C10A C9A H9AB 109.6 . . ?
O6A C10A C9A 110.3(5) . . ?
O6A C10A H10A 109.6 . . ?
O6A C10A H10B 109.6 . . ?
C9A C10A H10A 109.6 . . ?
C9A C10A H10B 109.6 . . ?
H10A C10A H10B 108.1 . . ?
O6A C11A H11A 109.2 . . ?
O6A C11A H11B 109.2 . . ?
O6A C11A C12A 112.1(4) . . ?
H11A C11A H11B 107.9 . . ?
C12A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
O1A C12A C11A 108.3(5) . . ?
O1A C12A H12A 110.0 . . ?
O1A C12A H12B 110.0 . . ?
C11A C12A H12A 110.0 . . ?
C11A C12A H12B 110.0 . . ?
H12A C12A H12B 108.4 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A N1A 121.4(4) . . ?
C14A C13A C18A 120.0 . . ?
C18A C13A N1A 118.5(4) . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
N2A C16A C15A 122.5(2) . . ?
N2A C16A C17A 117.5(2) . . ?
C17A C16A C15A 120.0 . . ?
C20A C19A N3A 117.7(3) . . ?
C20A C19A C24A 120.0 . . ?
C24A C19A N3A 122.3(3) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A C3A C4A O3A -68.5(7) . . . . ?
O1B C1B C2B O2B 37.2(17) . . . . ?
O2B C3B C4B O3B 73(2) . . . . ?
O3B C5B C6B O4B -52(2) . . . . ?
O4B C7B C8B O5B 37(3) . . . . ?
O5B C9B C10B O6B -56(2) . . . . ?
O6B C11B C12B O1B 6(4) . . . . ?
C1B O1B C12B C11B 168(2) . . . . ?
C2B O2B C3B C4B 177.0(14) . . . . ?
C3B O2B C2B C1B 116.5(17) . . . . ?
C4B O3B C5B C6B -175.1(18) . . . . ?
C5B O3B C4B C3B 170.5(15) . . . . ?
C6B O4B C7B C8B 172(2) . . . . ?
C7B O4B C6B C5B -173.8(19) . . . . ?
C8B O5B C9B C10B -156(2) . . . . ?
C9B O5B C8B C7B -171(2) . . . . ?
C10B O6B C11B C12B -155(3) . . . . ?
C11B O6B C10B C9B 178.1(18) . . . . ?
C12B O1B C1B C2B 153.2(16) . . . . ?
N1A C13A C18A C17A -177.4(5) . . . . ?
N1B C13B C14B C15B -175.9(14) . . . . ?
N2B N3B C19B C24B 178.6(8) . . . . ?
N2B N3B C19B C20B -5.6(13) . . . . ?
N2B C16B C17B C18B -176.6(11) . . . . ?
N2B C16B C15B C14B 177.3(8) . . . . ?
N3B N2B C16B C17B -9.2(13) . . . . ?
N3B N2B C16B C15B 173.9(8) . . . . ?
N3B C19B C20B C21B -175.5(12) . . . . ?
C16B N2B N3B C19B -179.6(8) . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C17B C16B C15B C14B 0.0 . . . . ?
C17B C18B C13B N1B 175.7(15) . . . . ?
C17B C18B C13B C14B 0.0 . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C19B C24B C23B C22B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C23B C24B C19B N3B 176.4(9) . . . . ?
C23B C24B C19B C20B 0.0 . . . . ?
O1A C1A C2A O2A 60.1(9) . . . . ?
O3A C5A C6A O4A -62.5(5) . . . . ?
O4A C7A C8A O5A 64.5(10) . . . . ?
O5A C9A C10A O6A -70.3(7) . . . . ?
O6A C11A C12A O1A -63.8(6) . . . . ?
N2A N3A C19A C20A -176.9(3) . . . . ?
N2A N3A C19A C24A 2.0(5) . . . . ?
N3A N2A C16A C15A -9.3(4) . . . . ?
N3A N2A C16A C17A 171.2(3) . . . . ?
N3A C19A C20A C21A 179.0(4) . . . . ?
N3A C19A C24A C23A -178.9(4) . . . . ?
C1A O1A C12A C11A -166.5(6) . . . . ?
C2A O2A C3A C4A 177.2(6) . . . . ?
C3A O2A C2A C1A 175.9(6) . . . . ?
C4A O3A C5A C6A -80.8(5) . . . . ?
C5A O3A C4A C3A -177.1(5) . . . . ?
C6A O4A C7A C8A 173.8(6) . . . . ?
C7A O4A C6A C5A -172.1(6) . . . . ?
C8A O5A C9A C10A 177.5(6) . . . . ?
C9A O5A C8A C7A 176.8(6) . . . . ?
C10A O6A C11A C12A -83.2(7) . . . . ?
C11A O6A C10A C9A -179.6(4) . . . . ?
C12A O1A C1A C2A -178.0(6) . . . . ?
C15A C14A C13A N1A 177.3(5) . . . . ?
C15A C14A C13A C18A 0.0 . . . . ?
C14A C15A C16A N2A -179.4(3) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C13A C18A C17A C16A 0.0 . . . . ?
C18A C17A C16A N2A 179.4(3) . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C16A N2A N3A C19A -179.7(3) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1lt
_database_code_depnum_ccdc_archive 'CCDC 1898786'
loop_
_audit_author_name
_audit_author_address
'Huang Rui-kang'
;Sun yat-sen Univ
China
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_audit_creation_date             2019-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 O6, C12 H12 N3, B F4'
_chemical_formula_sum            'C24 H36 B F4 N3 O6'
_chemical_formula_weight         549.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.25835(10)
_cell_length_b                   18.7293(2)
_cell_length_c                   17.91116(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.2603(9)
_cell_angle_gamma                90
_cell_volume                     2753.85(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13327
_cell_measurement_temperature    170
_cell_measurement_theta_max      77.1850
_cell_measurement_theta_min      2.3430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18872
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4823
_reflns_number_total             5130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00086(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.6095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 N2B-C16B \\sim N2A-C16A \\sim N3A-C19A \\sim N3B-C19B
 with sigma of 0.01
 N3A-N2A \\sim N3B-N2B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N3B \\sim N3A \\sim N2B \\sim N2A: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
Uanis(C13B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(F1B)=Sof(F4B)=Sof(F3B)=Sof(F2B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F4A)=Sof(F3A)=FVAR(1)
 Sof(N3B)=Sof(N1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C18B)=Sof(H18B)=Sof(C13B)=
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(N2B)=
 Sof(C24B)=Sof(H24B)=Sof(C19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=1-FVAR(2)
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C16A)=Sof(C15A)=Sof(H15A)=
 Sof(C14A)=Sof(H14A)=Sof(C13A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(N2A)=
 Sof(N3A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C6(H6A,H6B), C11(H11A,H11B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,
 H2B), C4(H4A,H4B), C8(H8A,H8B), C3(H3A,H3B), C10(H10A,H10B), C7(H7A,H7B),
 C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C15A(H15A), C14A(H14A), C18A(H18A), C17A(H17A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), C24A(H24A), C18B(H18B), C14B(H14B), C15B(H15B),
 C17B(H17B), C24B(H24B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B)
5.c Fitted hexagon refined as free rotating group:
 C16A(C15A,C14A,C13A,C18A,C17A), C19A(C20A,C21A,C22A,C23A,C24A), C18B(C13B,
 C14B,C15B,C16B,C17B), C24B(C19B,C20B,C21B,C22B,C23B)
5.d Idealised Me refined as rotating group:
 N1A(H1AA,H1AB,H1AC), N1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.45758(9) 0.89207(5) 0.18242(4) 0.0403(2) Uani 1 1 d . . . . .
O1 O 0.62733(9) 0.77080(4) 0.14031(4) 0.03447(18) Uani 1 1 d . . . . .
N1A N 0.6689(9) 0.8115(4) 0.2927(5) 0.0238(16) Uani 0.566(10) 1 d . . P A 1
H1AA H 0.6538 0.7991 0.2433 0.029 Uiso 0.566(10) 1 calc GR . P A 1
H1AB H 0.7773 0.8167 0.3072 0.029 Uiso 0.566(10) 1 calc GR . P A 1
H1AC H 0.6168 0.8534 0.2995 0.029 Uiso 0.566(10) 1 calc GR . P A 1
O6 O 0.89716(9) 0.71404(4) 0.23520(4) 0.03666(18) Uani 1 1 d . . . . .
O5 O 1.02157(9) 0.83624(4) 0.31932(4) 0.03710(19) Uani 1 1 d . . . . .
O3 O 0.47070(9) 0.92440(4) 0.33581(4) 0.03763(19) Uani 1 1 d . . . . .
O4 O 0.80993(9) 0.92213(4) 0.38890(4) 0.03344(17) Uani 1 1 d . . . . .
C16A C 0.4724(8) 0.6605(3) 0.42887(19) 0.0327(10) Uani 0.566(10) 1 d D . P A 1
C15A C 0.5696(9) 0.7159(3) 0.45984(15) 0.0277(10) Uani 0.566(10) 1 d G . P A 1
H15A H 0.5905 0.7205 0.5128 0.033 Uiso 0.566(10) 1 calc R . P A 1
C14A C 0.6363(8) 0.7646(3) 0.4133(2) 0.0280(11) Uani 0.566(10) 1 d G . P A 1
H14A H 0.7028 0.8025 0.4344 0.034 Uiso 0.566(10) 1 calc R . P A 1
C13A C 0.6058(6) 0.7579(2) 0.3357(2) 0.0284(10) Uani 0.566(10) 1 d G . P A 1
C18A C 0.5086(4) 0.70253(18) 0.30474(14) 0.0185(13) Uani 0.566(10) 1 d G . P A
1
H18A H 0.4877 0.6980 0.2517 0.022 Uiso 0.566(10) 1 calc R . P A 1
C17A C 0.4419(6) 0.6538(2) 0.3513(2) 0.0441(17) Uani 0.566(10) 1 d G . P A 1
H17A H 0.3754 0.6160 0.3302 0.053 Uiso 0.566(10) 1 calc R . P A 1
N2A N 0.3850(8) 0.6027(3) 0.4604(4) 0.0286(6) Uani 0.566(10) 1 d D U P A 1
N3A N 0.4245(9) 0.6017(4) 0.5276(4) 0.0403(9) Uani 0.566(10) 1 d D U P A 1
C19A C 0.3482(6) 0.5453(3) 0.5714(2) 0.0272(9) Uani 0.566(10) 1 d D . P A 1
C20A C 0.3791(6) 0.5438(3) 0.6492(3) 0.0282(8) Uani 0.566(10) 1 d G . P A 1
H20A H 0.4485 0.5786 0.6745 0.034 Uiso 0.566(10) 1 calc R . P A 1
C21A C 0.3085(8) 0.4914(3) 0.6900(2) 0.0402(12) Uani 0.566(10) 1 d G . P A 1
H21A H 0.3297 0.4903 0.7432 0.048 Uiso 0.566(10) 1 calc R . P A 1
C22A C 0.2069(8) 0.4404(3) 0.6530(3) 0.0334(12) Uani 0.566(10) 1 d G . P A 1
H22A H 0.1587 0.4046 0.6809 0.040 Uiso 0.566(10) 1 calc R . P A 1
C23A C 0.1760(7) 0.4419(3) 0.5751(3) 0.0325(10) Uani 0.566(10) 1 d G . P A 1
H23A H 0.1066 0.4071 0.5498 0.039 Uiso 0.566(10) 1 calc R . P A 1
C24A C 0.2466(7) 0.4944(3) 0.5343(2) 0.0283(9) Uani 0.566(10) 1 d G . P A 1
H24A H 0.2254 0.4954 0.4811 0.034 Uiso 0.566(10) 1 calc R . P A 1
C12 C 0.75939(15) 0.73691(6) 0.10946(6) 0.0388(3) Uani 1 1 d . . . . .
H12A H 0.8422 0.7728 0.0992 0.047 Uiso 1 1 calc R . . . .
H12B H 0.7198 0.7131 0.0616 0.047 Uiso 1 1 calc R . . . .
C6 C 0.71239(15) 0.98284(6) 0.40041(6) 0.0382(3) Uani 1 1 d . . . . .
H6A H 0.7164 1.0171 0.3586 0.046 Uiso 1 1 calc R . . . .
H6B H 0.7536 1.0070 0.4479 0.046 Uiso 1 1 calc R . . . .
C11 C 0.83304(15) 0.68280(6) 0.16526(7) 0.0401(3) Uani 1 1 d . . . . .
H11A H 0.7489 0.6473 0.1747 0.048 Uiso 1 1 calc R . . . .
H11B H 0.9216 0.6572 0.1434 0.048 Uiso 1 1 calc R . . . .
C5 C 0.54061(14) 0.95798(7) 0.40399(6) 0.0415(3) Uani 1 1 d . . . . .
H5A H 0.5390 0.9237 0.4460 0.050 Uiso 1 1 calc R . . . .
H5B H 0.4725 0.9994 0.4148 0.050 Uiso 1 1 calc R . . . .
C1 C 0.53017(14) 0.81358(6) 0.08701(6) 0.0376(3) Uani 1 1 d . . . . .
H1A H 0.4864 0.7839 0.0437 0.045 Uiso 1 1 calc R . . . .
H1B H 0.5974 0.8521 0.0683 0.045 Uiso 1 1 calc R . . . .
C2 C 0.39288(14) 0.84533(7) 0.12393(6) 0.0391(3) Uani 1 1 d . . . . .
H2A H 0.3195 0.8721 0.0865 0.047 Uiso 1 1 calc R . . . .
H2B H 0.3291 0.8069 0.1449 0.047 Uiso 1 1 calc R . . . .
C4 C 0.41012(15) 0.97406(6) 0.27890(7) 0.0411(3) Uani 1 1 d . . . . .
H4A H 0.5002 1.0039 0.2641 0.049 Uiso 1 1 calc R . . . .
H4B H 0.3280 1.0058 0.2980 0.049 Uiso 1 1 calc R . . . .
C8 C 1.07021(13) 0.86966(7) 0.39006(6) 0.0382(3) Uani 1 1 d . . . . .
H8A H 1.1889 0.8791 0.3953 0.046 Uiso 1 1 calc R . . . .
H8B H 1.0461 0.8378 0.4315 0.046 Uiso 1 1 calc R . . . .
C3 C 0.33448(14) 0.93251(7) 0.21274(7) 0.0427(3) Uani 1 1 d . . . . .
H3A H 0.2497 0.9002 0.2285 0.051 Uiso 1 1 calc R . . . .
H3B H 0.2824 0.9655 0.1742 0.051 Uiso 1 1 calc R . . . .
C10 C 1.05842(14) 0.74142(7) 0.23447(8) 0.0456(3) Uani 1 1 d . . . . .
H10A H 1.0599 0.7785 0.1951 0.055 Uiso 1 1 calc R . . . .
H10B H 1.1334 0.7026 0.2233 0.055 Uiso 1 1 calc R . . . .
C7 C 0.97910(13) 0.93825(6) 0.39386(6) 0.0364(2) Uani 1 1 d . . . . .
H7A H 1.0138 0.9631 0.4417 0.044 Uiso 1 1 calc R . . . .
H7B H 1.0015 0.9699 0.3519 0.044 Uiso 1 1 calc R . . . .
C9 C 1.11191(15) 0.77283(7) 0.30994(8) 0.0482(3) Uani 1 1 d . . . . .
H9A H 1.0934 0.7381 0.3498 0.058 Uiso 1 1 calc R . . . .
H9B H 1.2297 0.7840 0.3140 0.058 Uiso 1 1 calc R . . . .
F1A F 0.3791(16) 0.6038(8) 0.1688(8) 0.088(4) Uani 0.41(2) 1 d . . P B 1
F2A F 0.4615(17) 0.6305(6) 0.0593(7) 0.085(3) Uani 0.41(2) 1 d . . P B 1
F4A F 0.2445(12) 0.6774(5) 0.0980(5) 0.106(3) Uani 0.41(2) 1 d . . P B 1
F3A F 0.2543(7) 0.5610(4) 0.0668(4) 0.0350(14) Uani 0.41(2) 1 d . . P B 1
B1 B 0.33829(17) 0.62044(7) 0.09986(7) 0.0361(3) Uani 1 1 d . . . . .
F1B F 0.3674(8) 0.6077(5) 0.1789(5) 0.0581(10) Uani 0.59(2) 1 d . . P B 2
F4B F 0.2637(5) 0.6872(2) 0.0873(3) 0.0588(10) Uani 0.59(2) 1 d . . P B 2
F3B F 0.2386(9) 0.5698(4) 0.0668(4) 0.0788(16) Uani 0.59(2) 1 d . . P B 2
F2B F 0.4892(7) 0.6228(2) 0.0715(4) 0.0554(10) Uani 0.59(2) 1 d . . P B 2
N3B N 0.4230(12) 0.5955(4) 0.5367(5) 0.0273(8) Uani 0.434(10) 1 d D U P A 2
N1B N 0.6771(12) 0.8100(6) 0.2985(6) 0.027(3) Uani 0.434(10) 1 d . . P A 2
H1BA H 0.5980 0.8295 0.2654 0.033 Uiso 0.434(10) 1 calc GR . P A 2
H1BB H 0.7523 0.7880 0.2728 0.033 Uiso 0.434(10) 1 calc GR . P A 2
H1BC H 0.7264 0.8450 0.3280 0.033 Uiso 0.434(10) 1 calc GR . P A 2
C18B C 0.5064(6) 0.7044(2) 0.30774(19) 0.050(3) Uani 0.434(10) 1 d . . P A 2
H18B H 0.4909 0.7055 0.2544 0.060 Uiso 0.434(10) 1 calc R . P A 2
C13B C 0.6021(8) 0.7561(3) 0.3469(3) 0.0149(8) Uani 0.434(10) 1 d G U P A 2
C14B C 0.6247(9) 0.7546(3) 0.4249(3) 0.0195(9) Uani 0.434(10) 1 d G . P A 2
H14B H 0.6902 0.7898 0.4517 0.023 Uiso 0.434(10) 1 calc R . P A 2
C15B C 0.5516(11) 0.7014(4) 0.46380(19) 0.0241(11) Uani 0.434(10) 1 d G . P A 2
H15B H 0.5670 0.7004 0.5171 0.029 Uiso 0.434(10) 1 calc R . P A 2
C16B C 0.4558(9) 0.6498(4) 0.4246(2) 0.0224(10) Uani 0.434(10) 1 d DG . P A 2
C17B C 0.4332(6) 0.6513(2) 0.3466(2) 0.0231(14) Uani 0.434(10) 1 d G . P A 2
H17B H 0.3677 0.6160 0.3198 0.028 Uiso 0.434(10) 1 calc R . P A 2
N2B N 0.3767(11) 0.5946(4) 0.4697(5) 0.0403(10) Uani 0.434(10) 1 d D U P A 2
C24B C 0.2018(8) 0.4948(4) 0.5316(3) 0.0340(13) Uani 0.434(10) 1 d . . P A 2
H24B H 0.1634 0.5000 0.4799 0.041 Uiso 0.434(10) 1 calc R . P A 2
C19B C 0.3271(8) 0.5380(4) 0.5639(4) 0.0352(14) Uani 0.434(10) 1 d DG . P A 2
C20B C 0.3834(8) 0.5304(4) 0.6395(4) 0.0451(18) Uani 0.434(10) 1 d G . P A 2
H20B H 0.4690 0.5600 0.6615 0.054 Uiso 0.434(10) 1 calc R . P A 2
C21B C 0.3143(11) 0.4795(5) 0.6828(3) 0.0404(14) Uani 0.434(10) 1 d G . P A 2
H21B H 0.3527 0.4743 0.7344 0.048 Uiso 0.434(10) 1 calc R . P A 2
C22B C 0.1889(11) 0.4363(4) 0.6505(4) 0.0431(19) Uani 0.434(10) 1 d G . P A 2
H22B H 0.1417 0.4015 0.6801 0.052 Uiso 0.434(10) 1 calc R . P A 2
C23B C 0.1327(8) 0.4439(4) 0.5749(4) 0.0332(12) Uani 0.434(10) 1 d G . P A 2
H23B H 0.0470 0.4143 0.5528 0.040 Uiso 0.434(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C2 1.4238(13) . ?
O2 C3 1.4221(14) . ?
O1 C12 1.4245(14) . ?
O1 C1 1.4249(13) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A H1AC 0.9100 . ?
N1A C13A 1.400(8) . ?
O6 C11 1.4309(14) . ?
O6 C10 1.4285(14) . ?
O5 C8 1.4309(13) . ?
O5 C9 1.4223(14) . ?
O3 C5 1.4374(14) . ?
O3 C4 1.4293(14) . ?
O4 C6 1.4215(13) . ?
O4 C7 1.4226(13) . ?
C16A C15A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A N2A 1.449(4) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
N2A N3A 1.212(4) . ?
N3A C19A 1.494(5) . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.5045(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.5012(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.4967(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.4961(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.4941(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.4961(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
F1A B1 1.283(14) . ?
F2A B1 1.326(9) . ?
F4A B1 1.317(7) . ?
F3A B1 1.407(7) . ?
B1 F1B 1.429(8) . ?
B1 F4B 1.401(4) . ?
B1 F3B 1.349(6) . ?
B1 F2B 1.397(6) . ?
N3B N2B 1.218(6) . ?
N3B C19B 1.451(5) . ?
N1B H1BA 0.9100 . ?
N1B H1BB 0.9100 . ?
N1B H1BC 0.9100 . ?
N1B C13B 1.508(12) . ?
C18B H18B 0.9500 . ?
C18B C13B 1.3900 . ?
C18B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3900 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B N2B 1.505(6) . ?
C17B H17B 0.9500 . ?
C24B H24B 0.9500 . ?
C24B C19B 1.3900 . ?
C24B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O2 C2 112.45(9) . . ?
C12 O1 C1 112.93(8) . . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C13A N1A H1AA 109.5 . . ?
C13A N1A H1AB 109.5 . . ?
C13A N1A H1AC 109.5 . . ?
C10 O6 C11 113.27(8) . . ?
C9 O5 C8 111.69(9) . . ?
C4 O3 C5 113.46(9) . . ?
C6 O4 C7 112.91(8) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A N2A 133.8(4) . . ?
C17A C16A N2A 106.2(4) . . ?
C16A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A N1A 116.6(4) . . ?
C18A C13A N1A 123.3(4) . . ?
C18A C13A C14A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C13A C18A C17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
N3A N2A C16A 107.9(5) . . ?
N2A N3A C19A 116.7(5) . . ?
C20A C19A N3A 119.9(5) . . ?
C20A C19A C24A 120.0 . . ?
C24A C19A N3A 120.1(4) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
O1 C12 H12A 110.0 . . ?
O1 C12 H12B 110.0 . . ?
O1 C12 C11 108.28(9) . . ?
H12A C12 H12B 108.4 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
O4 C6 H6A 110.1 . . ?
O4 C6 H6B 110.1 . . ?
O4 C6 C5 108.13(9) . . ?
H6A C6 H6B 108.4 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
O6 C11 C12 112.98(9) . . ?
O6 C11 H11A 109.0 . . ?
O6 C11 H11B 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O3 C5 C6 113.16(9) . . ?
O3 C5 H5A 108.9 . . ?
O3 C5 H5B 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
O1 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
O1 C1 C2 109.00(8) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
O2 C2 C1 109.14(9) . . ?
O2 C2 H2A 109.9 . . ?
O2 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O3 C4 H4A 110.1 . . ?
O3 C4 H4B 110.1 . . ?
O3 C4 C3 108.05(10) . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
O5 C8 H8A 109.9 . . ?
O5 C8 H8B 109.9 . . ?
O5 C8 C7 108.80(9) . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
O2 C3 C4 108.99(9) . . ?
O2 C3 H3A 109.9 . . ?
O2 C3 H3B 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O6 C10 H10A 110.0 . . ?
O6 C10 H10B 110.0 . . ?
O6 C10 C9 108.46(10) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
O4 C7 C8 108.10(9) . . ?
O4 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O5 C9 C10 109.15(10) . . ?
O5 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
F1A B1 F2A 115.1(8) . . ?
F1A B1 F4A 108.3(8) . . ?
F1A B1 F3A 106.2(7) . . ?
F2A B1 F3A 104.8(5) . . ?
F4A B1 F2A 110.8(5) . . ?
F4A B1 F3A 111.6(5) . . ?
F4B B1 F1B 109.4(4) . . ?
F3B B1 F1B 110.2(4) . . ?
F3B B1 F4B 108.6(4) . . ?
F3B B1 F2B 112.9(4) . . ?
F2B B1 F1B 107.8(4) . . ?
F2B B1 F4B 107.9(3) . . ?
N2B N3B C19B 101.3(7) . . ?
H1BA N1B H1BB 109.5 . . ?
H1BA N1B H1BC 109.5 . . ?
H1BB N1B H1BC 109.5 . . ?
C13B N1B H1BA 109.5 . . ?
C13B N1B H1BB 109.5 . . ?
C13B N1B H1BC 109.5 . . ?
C13B C18B H18B 120.0 . . ?
C13B C18B C17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C13B N1B 115.0(5) . . ?
C14B C13B N1B 125.0(5) . . ?
C14B C13B C18B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B N2B 117.6(5) . . ?
C17B C16B N2B 122.4(5) . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
N3B N2B C16B 114.2(6) . . ?
C19B C24B H24B 120.0 . . ?
C19B C24B C23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C19B N3B 134.5(7) . . ?
C24B C19B C20B 120.0 . . ?
C20B C19B N3B 105.5(7) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C12 C11 O6 -61.40(12) . . . . ?
O1 C1 C2 O2 63.91(11) . . . . ?
N1A C13A C18A C17A -176.0(6) . . . . ?
O6 C10 C9 O5 -69.98(14) . . . . ?
O5 C8 C7 O4 61.66(11) . . . . ?
O3 C4 C3 O2 -64.70(12) . . . . ?
O4 C6 C5 O3 -61.71(12) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C16A N2A N3A C19A -179.8(7) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C15A C16A N2A N3A -8.8(9) . . . . ?
C15A C14A C13A N1A 176.2(6) . . . . ?
C15A C14A C13A C18A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C13A C18A C17A C16A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C17A C16A N2A N3A 171.9(5) . . . . ?
N2A C16A C15A C14A -179.2(8) . . . . ?
N2A C16A C17A C18A 179.4(6) . . . . ?
N2A N3A C19A C20A -175.7(5) . . . . ?
N2A N3A C19A C24A 4.4(8) . . . . ?
N3A C19A C20A C21A -179.9(6) . . . . ?
N3A C19A C24A C23A 179.9(6) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C12 O1 C1 C2 178.59(9) . . . . ?
C6 O4 C7 C8 173.36(9) . . . . ?
C11 O6 C10 C9 179.74(10) . . . . ?
C5 O3 C4 C3 -177.49(9) . . . . ?
C1 O1 C12 C11 -169.22(9) . . . . ?
C2 O2 C3 C4 173.95(9) . . . . ?
C4 O3 C5 C6 -81.14(11) . . . . ?
C8 O5 C9 C10 -178.68(10) . . . . ?
C3 O2 C2 C1 171.12(9) . . . . ?
C10 O6 C11 C12 -83.73(12) . . . . ?
C7 O4 C6 C5 -172.70(9) . . . . ?
C9 O5 C8 C7 176.08(10) . . . . ?
N3B C19B C20B C21B 179.3(7) . . . . ?
N1B C13B C14B C15B -178.9(8) . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
C13B C18B C17B C16B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C14B C15B C16B N2B -178.7(7) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C15B C16B N2B N3B -9.3(10) . . . . ?
C17B C18B C13B N1B 179.0(7) . . . . ?
C17B C18B C13B C14B 0.0 . . . . ?
C17B C16B N2B N3B 172.1(7) . . . . ?
N2B N3B C19B C24B -6.4(11) . . . . ?
N2B N3B C19B C20B 174.4(6) . . . . ?
N2B C16B C17B C18B 178.6(8) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C19B N3B N2B C16B 179.9(8) . . . . ?
C19B C24B C23B C22B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C23B C24B C19B N3B -179.1(9) . . . . ?
C23B C24B C19B C20B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1wht
_database_code_depnum_ccdc_archive 'CCDC 1898787'
loop_
_audit_author_name
_audit_author_address
'Huang Rui-kang'
;Sun yat-sen Univ
China
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_audit_creation_date             2019-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(H2 O), B F4, C12 H24 O6, C12 H12 N3'
_chemical_formula_sum            'C24 H37 B F4 N3 O6.50'
_chemical_formula_weight         558.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5409(2)
_cell_length_b                   19.0473(4)
_cell_length_c                   18.1701(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.962(2)
_cell_angle_gamma                90
_cell_volume                     2891.74(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40510
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      77.3850
_cell_measurement_theta_min      2.2990
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19216
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.982
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      260(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4350
_reflns_number_total             5382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1071P)²+0.2287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N2A-N3A = N2B-N3B
 1.25 with sigma of 0.01
 C10B-C11B = N2A-C19A = N3B-C16B
 2.4 with sigma of 0.04
 N2A-C16A = N3A-C19A = N2B-C16B = N3B-C19B
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2A \\sim N3A \\sim N2B \\sim N3B: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C1B \\sim C2B \\sim C3B \\sim C4B
\\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B \\sim C11B \\sim
C12B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A \\sim O1B \\sim O2B \\sim
O3B \\sim O4B \\sim O5B \\sim O6B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=
 Sof(O5B)=Sof(O6B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=
 Sof(H5BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10C)=Sof(H10D)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(N1B)=Sof(H1BC)=
 Sof(H1BD)=Sof(H1BE)=Sof(N2B)=Sof(N3B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=
 Sof(H15B)=Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C21B)=
 Sof(H21B)=Sof(C20B)=Sof(H20B)=Sof(C19B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=
 Sof(H23B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=
 Sof(O5A)=Sof(O6A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(N1A)=Sof(H1AC)=
 Sof(H1AD)=Sof(H1AE)=Sof(N2A)=Sof(N3A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=
 Sof(H21A)=Sof(C20A)=Sof(H20A)=FVAR(1)
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
5.a Free rotating group:
 O7(H7A,H7B)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C11A(H11A,H11B), C12A(H12A,H12B), C1B(H1BA,H1BB), C2B(H2BA,
 H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
 C7B(H7BA,H7BB), C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D), C11B(H11C,
 H11D), C12B(H12C,H12D)
5.c Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A), C24A(H24A), C23A(H23A),
 C22A(H22A), C21A(H21A), C20A(H20A), C14B(H14B), C15B(H15B), C17B(H17B),
 C18B(H18B), C21B(H21B), C20B(H20B), C24B(H24B), C23B(H23B), C22B(H22B)
5.d Fitted hexagon refined as free rotating group:
 C19A(C24A,C23A,C22A,C21A,C20A), C13B(C14B,C15B,C16B,C17B,C18B), C21B(C20B,
 C19B,C24B,C23B,C22B)
5.e Idealised Me refined as rotating group:
 N1A(H1AC,H1AD,H1AE), N1B(H1BC,H1BD,H1BE)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O -0.0918(5) 0.5902(2) -0.0051(2) 0.1228(10) Uani 0.5 1 d . . P A -1
H7A H 0.0060 0.5950 0.0163 0.184 Uiso 0.5 1 d G . P A -1
H7B H -0.1069 0.5488 -0.0231 0.184 Uiso 0.5 1 d G . P A -1
B1 B 0.2880(4) 0.60017(16) 0.10633(18) 0.1092(9) Uani 1 1 d . . . . .
F1A F 0.2609(5) 0.6110(3) 0.17321(17) 0.1568(14) Uani 0.673(3) 1 d . . P B 1
F2A F 0.4529(4) 0.6049(2) 0.1059(4) 0.1691(19) Uani 0.673(3) 1 d . . P B 1
F3A F 0.2269(4) 0.53609(16) 0.0813(2) 0.1247(11) Uani 0.673(3) 1 d . . P B 1
F4A F 0.2072(7) 0.6507(2) 0.0609(3) 0.205(2) Uani 0.673(3) 1 d . . P B 1
F1B F 0.3602(15) 0.5675(5) 0.1739(5) 0.201(4) Uani 0.327(3) 1 d . . P B 2
F2B F 0.3753(12) 0.6155(6) 0.0637(5) 0.168(4) Uani 0.327(3) 1 d . . P B 2
F3B F 0.172(2) 0.5661(10) 0.0607(6) 0.297(10) Uani 0.327(3) 1 d . . P B 2
F4B F 0.2276(9) 0.6600(4) 0.1272(6) 0.155(2) Uani 0.327(3) 1 d . . P B 2
O1A O 0.6166(4) 0.76145(16) 0.12342(15) 0.1005(8) Uani 0.673(3) 1 d . U P B 1
O2A O 0.4343(4) 0.8750(2) 0.1487(2) 0.1111(9) Uani 0.673(3) 1 d . U P B 1
O3A O 0.5234(4) 0.9483(2) 0.28590(17) 0.1057(9) Uani 0.673(3) 1 d . U P B 1
O4A O 0.8331(4) 0.93530(15) 0.35797(14) 0.0948(8) Uani 0.673(3) 1 d . U P B 1
O5A O 1.0069(4) 0.8165(2) 0.3454(2) 0.1070(10) Uani 0.673(3) 1 d . U P B 1
O6A O 0.9184(4) 0.74051(18) 0.21148(19) 0.1111(9) Uani 0.673(3) 1 d . U P B 1
C1A C 0.5014(11) 0.7899(6) 0.0665(5) 0.118(2) Uani 0.673(3) 1 d . U P B 1
H1AA H 0.4567 0.7536 0.0308 0.142 Uiso 0.673(3) 1 calc R . P B 1
H1AB H 0.5487 0.8257 0.0399 0.142 Uiso 0.673(3) 1 calc R . P B 1
C2A C 0.3651(8) 0.8232(4) 0.1027(4) 0.1197(17) Uani 0.673(3) 1 d . U P B 1
H2AA H 0.2801 0.8419 0.0638 0.144 Uiso 0.673(3) 1 calc R . P B 1
H2AB H 0.3201 0.7880 0.1309 0.144 Uiso 0.673(3) 1 calc R . P B 1
C3A C 0.3281(12) 0.9063(7) 0.1848(7) 0.192(5) Uani 0.673(3) 1 d . U P B 1
H3AA H 0.2954 0.8725 0.2186 0.230 Uiso 0.673(3) 1 calc R . P B 1
H3AB H 0.2336 0.9195 0.1478 0.230 Uiso 0.673(3) 1 calc R . P B 1
C4A C 0.3899(6) 0.9681(4) 0.2276(4) 0.1187(18) Uani 0.673(3) 1 d . U P B 1
H4AA H 0.4237 1.0025 0.1947 0.142 Uiso 0.673(3) 1 calc R . P B 1
H4AB H 0.3069 0.9891 0.2496 0.142 Uiso 0.673(3) 1 calc R . P B 1
C5A C 0.5973(8) 1.0046(2) 0.3245(3) 0.1231(15) Uani 0.673(3) 1 d . U P B 1
H5AA H 0.5200 1.0317 0.3450 0.148 Uiso 0.673(3) 1 calc R . P B 1
H5AB H 0.6408 1.0347 0.2906 0.148 Uiso 0.673(3) 1 calc R . P B 1
C6A C 0.7296(10) 0.9804(2) 0.3872(3) 0.1129(16) Uani 0.673(3) 1 d . U P B 1
H6AA H 0.7890 1.0207 0.4111 0.136 Uiso 0.673(3) 1 calc R . P B 1
H6AB H 0.6849 0.9558 0.4248 0.136 Uiso 0.673(3) 1 calc R . P B 1
C7A C 0.9709(11) 0.9196(5) 0.4137(3) 0.1180(19) Uani 0.673(3) 1 d . U P B 1
H7AA H 0.9416 0.8917 0.4534 0.142 Uiso 0.673(3) 1 calc R . P B 1
H7AB H 1.0207 0.9626 0.4356 0.142 Uiso 0.673(3) 1 calc R . P B 1
C8A C 1.0857(7) 0.8792(4) 0.3768(3) 0.1102(15) Uani 0.673(3) 1 d . U P B 1
H8AA H 1.1163 0.9073 0.3375 0.132 Uiso 0.673(3) 1 calc R . P B 1
H8AB H 1.1816 0.8675 0.4136 0.132 Uiso 0.673(3) 1 calc R . P B 1
C9A C 1.1128(11) 0.7765(7) 0.3189(8) 0.143(3) Uani 0.673(3) 1 d . U P B 1
H9AA H 1.1929 0.7591 0.3608 0.172 Uiso 0.673(3) 1 calc R . P B 1
H9AB H 1.1668 0.8050 0.2875 0.172 Uiso 0.673(3) 1 calc R . P B 1
C10A C 1.0294(6) 0.7137(3) 0.2725(5) 0.1352(18) Uani 0.673(3) 1 d . U P B 1
H10A H 1.1080 0.6851 0.2547 0.162 Uiso 0.673(3) 1 calc R . P B 1
H10B H 0.9757 0.6846 0.3035 0.162 Uiso 0.673(3) 1 calc R . P B 1
C11A C 0.8443(8) 0.6898(3) 0.1592(4) 0.1263(19) Uani 0.673(3) 1 d . U P B 1
H11A H 0.7846 0.6572 0.1838 0.152 Uiso 0.673(3) 1 calc R . P B 1
H11B H 0.9255 0.6635 0.1407 0.152 Uiso 0.673(3) 1 calc R . P B 1
C12A C 0.7342(8) 0.7237(3) 0.0948(4) 0.1149(16) Uani 0.673(3) 1 d . U P B 1
H12A H 0.7934 0.7553 0.0688 0.138 Uiso 0.673(3) 1 calc R . P B 1
H12B H 0.6834 0.6883 0.0594 0.138 Uiso 0.673(3) 1 calc R . P B 1
N1A N 0.6762(10) 0.8149(5) 0.2716(4) 0.067(2) Uani 0.673(3) 1 d . . P B 1
H1AC H 0.7786 0.8204 0.2937 0.081 Uiso 0.673(3) 1 calc GR . P B 1
H1AD H 0.6256 0.8558 0.2705 0.081 Uiso 0.673(3) 1 calc GR . P B 1
H1AE H 0.6694 0.7993 0.2249 0.081 Uiso 0.673(3) 1 calc GR . P B 1
N2A N 0.3969(7) 0.6153(4) 0.4429(3) 0.0988(16) Uani 0.673(3) 1 d D U P B 1
N3A N 0.4318(9) 0.6327(4) 0.5058(3) 0.0913(15) Uani 0.673(3) 1 d D U P B 1
C13A C 0.6009(8) 0.7631(4) 0.3148(3) 0.0529(12) Uani 0.673(3) 1 d . . P B 1
C14A C 0.5289(9) 0.7045(4) 0.2821(4) 0.0623(11) Uani 0.673(3) 1 d . . P B 1
H14A H 0.5221 0.6963 0.2310 0.075 Uiso 0.673(3) 1 calc R . P B 1
C15A C 0.4655(7) 0.6571(3) 0.3255(3) 0.0648(10) Uani 0.673(3) 1 d . . P B 1
H15A H 0.4144 0.6169 0.3034 0.078 Uiso 0.673(3) 1 calc R . P B 1
C16A C 0.4773(10) 0.6688(5) 0.4013(5) 0.0648(13) Uani 0.673(3) 1 d D . P B 1
C17A C 0.5492(11) 0.7291(5) 0.4337(3) 0.0677(14) Uani 0.673(3) 1 d . . P B 1
H17A H 0.5550 0.7381 0.4845 0.081 Uiso 0.673(3) 1 calc R . P B 1
C18A C 0.6127(10) 0.7762(4) 0.3899(4) 0.0678(13) Uani 0.673(3) 1 d . . P B 1
H18A H 0.6633 0.8167 0.4114 0.081 Uiso 0.673(3) 1 calc R . P B 1
C19A C 0.3464(8) 0.5722(3) 0.5433(3) 0.0775(18) Uani 0.673(3) 1 d D . P B 1
C24A C 0.3750(6) 0.5850(2) 0.6202(3) 0.0752(11) Uani 0.673(3) 1 d G . P B 1
H24A H 0.4286 0.6256 0.6397 0.090 Uiso 0.673(3) 1 calc R . P B 1
C23A C 0.3235(9) 0.5373(3) 0.6680(2) 0.0910(16) Uani 0.673(3) 1 d G . P B 1
H23A H 0.3427 0.5459 0.7194 0.109 Uiso 0.673(3) 1 calc R . P B 1
C22A C 0.2434(9) 0.4767(3) 0.6388(3) 0.0964(16) Uani 0.673(3) 1 d G . P B 1
H22A H 0.2090 0.4447 0.6708 0.116 Uiso 0.673(3) 1 calc R . P B 1
C21A C 0.2148(9) 0.4638(2) 0.5619(3) 0.1109(19) Uani 0.673(3) 1 d G . P B 1
H21A H 0.1612 0.4232 0.5424 0.133 Uiso 0.673(3) 1 calc R . P B 1
C20A C 0.2663(10) 0.5115(3) 0.5141(2) 0.0990(15) Uani 0.673(3) 1 d G . P B 1
H20A H 0.2472 0.5029 0.4626 0.119 Uiso 0.673(3) 1 calc R . P B 1
O1B O 0.7340(13) 0.7389(4) 0.1418(4) 0.125(2) Uani 0.327(3) 1 d . U P B 2
O2B O 0.4804(10) 0.8327(6) 0.1149(4) 0.131(3) Uani 0.327(3) 1 d . U P B 2
O3B O 0.4339(10) 0.9185(4) 0.2413(6) 0.122(2) Uani 0.327(3) 1 d . U P B 2
O4B O 0.7049(12) 0.9587(4) 0.3368(4) 0.131(2) Uani 0.327(3) 1 d . U P B 2
O5B O 0.9656(10) 0.8728(5) 0.3697(3) 0.136(2) Uani 0.327(3) 1 d . U P B 2
O6B O 1.0052(10) 0.7720(5) 0.2600(5) 0.145(3) Uani 0.327(3) 1 d . U P B 2
C1B C 0.628(3) 0.7531(8) 0.0688(7) 0.142(4) Uani 0.327(3) 1 d . U P B 2
H1BA H 0.6147 0.7104 0.0391 0.170 Uiso 0.327(3) 1 calc R . P B 2
H1BB H 0.6779 0.7878 0.0420 0.170 Uiso 0.327(3) 1 calc R . P B 2
C2B C 0.447(3) 0.7826(14) 0.0778(11) 0.138(7) Uani 0.327(3) 1 d . U P B 2
H2BA H 0.3801 0.7943 0.0293 0.166 Uiso 0.327(3) 1 calc R . P B 2
H2BB H 0.3915 0.7484 0.1027 0.166 Uiso 0.327(3) 1 calc R . P B 2
C3B C 0.331(2) 0.8717(16) 0.1366(10) 0.172(6) Uani 0.327(3) 1 d . U P B 2
H3BA H 0.2631 0.8859 0.0893 0.206 Uiso 0.327(3) 1 calc R . P B 2
H3BB H 0.2718 0.8355 0.1570 0.206 Uiso 0.327(3) 1 calc R . P B 2
C4B C 0.3345(12) 0.9196(7) 0.1766(9) 0.133(5) Uani 0.327(3) 1 d . U P B 2
H4BA H 0.2278 0.9260 0.1862 0.159 Uiso 0.327(3) 1 calc R . P B 2
H4BB H 0.3585 0.9609 0.1497 0.159 Uiso 0.327(3) 1 calc R . P B 2
C5B C 0.450(3) 0.9781(8) 0.2794(12) 0.149(5) Uani 0.327(3) 1 d . U P B 2
H5BA H 0.3468 0.9918 0.2887 0.179 Uiso 0.327(3) 1 calc R . P B 2
H5BB H 0.4844 1.0143 0.2486 0.179 Uiso 0.327(3) 1 calc R . P B 2
C6B C 0.570(2) 0.9749(6) 0.3547(8) 0.147(4) Uani 0.327(3) 1 d . U P B 2
H6BA H 0.5774 1.0199 0.3801 0.176 Uiso 0.327(3) 1 calc R . P B 2
H6BB H 0.5390 0.9394 0.3872 0.176 Uiso 0.327(3) 1 calc R . P B 2
C7B C 0.836(2) 0.9620(9) 0.3948(10) 0.154(5) Uani 0.327(3) 1 d . U P B 2
H7BA H 0.8064 0.9395 0.4378 0.185 Uiso 0.327(3) 1 calc R . P B 2
H7BB H 0.8538 1.0112 0.4076 0.185 Uiso 0.327(3) 1 calc R . P B 2
C8B C 0.990(3) 0.9331(15) 0.3888(9) 0.166(7) Uani 0.327(3) 1 d . U P B 2
H8BA H 1.0345 0.9588 0.3518 0.199 Uiso 0.327(3) 1 calc R . P B 2
H8BB H 1.0649 0.9357 0.4369 0.199 Uiso 0.327(3) 1 calc R . P B 2
C9B C 1.091(2) 0.8299(14) 0.3627(8) 0.149(5) Uani 0.327(3) 1 d . U P B 2
H9BA H 1.1527 0.8254 0.4136 0.179 Uiso 0.327(3) 1 calc R . P B 2
H9BB H 1.1554 0.8585 0.3363 0.179 Uiso 0.327(3) 1 calc R . P B 2
C10B C 1.097(4) 0.7541(17) 0.3278(17) 0.169(9) Uani 0.327(3) 1 d D U P B 2
H10C H 1.2043 0.7399 0.3245 0.203 Uiso 0.327(3) 1 calc R . P B 2
H10D H 1.0476 0.7185 0.3537 0.203 Uiso 0.327(3) 1 calc R . P B 2
C11B C 0.965(3) 0.7030(9) 0.2202(12) 0.177(6) Uani 0.327(3) 1 d D U P B 2
H11C H 1.0622 0.6755 0.2239 0.212 Uiso 0.327(3) 1 calc R . P B 2
H11D H 0.8922 0.6769 0.2442 0.212 Uiso 0.327(3) 1 calc R . P B 2
C12B C 0.892(2) 0.7143(7) 0.1410(9) 0.142(5) Uani 0.327(3) 1 d . U P B 2
H12C H 0.9512 0.7491 0.1188 0.171 Uiso 0.327(3) 1 calc R . P B 2
H12D H 0.8882 0.6710 0.1127 0.171 Uiso 0.327(3) 1 calc R . P B 2
N1B N 0.684(2) 0.8203(9) 0.2731(8) 0.062(4) Uani 0.327(3) 1 d . . P B 2
H1BC H 0.7526 0.7966 0.2515 0.074 Uiso 0.327(3) 1 calc GR . P B 2
H1BD H 0.7340 0.8572 0.2976 0.074 Uiso 0.327(3) 1 calc GR . P B 2
H1BE H 0.6022 0.8349 0.2381 0.074 Uiso 0.327(3) 1 calc GR . P B 2
N2B N 0.4124(11) 0.6231(6) 0.4407(4) 0.0640(19) Uani 0.327(3) 1 d D U P B 2
N3B N 0.4302(16) 0.6232(6) 0.5093(5) 0.068(2) Uani 0.327(3) 1 d D U P B 2
C13B C 0.6286(16) 0.7764(7) 0.3241(7) 0.054(3) Uani 0.327(3) 1 d . . P B 2
C14B C 0.5570(18) 0.7147(8) 0.2928(6) 0.077(5) Uani 0.327(3) 1 d G . P B 2
H14B H 0.5559 0.7040 0.2428 0.092 Uiso 0.327(3) 1 calc R . P B 2
C15B C 0.4871(17) 0.6691(6) 0.3363(9) 0.095(5) Uani 0.327(3) 1 d G . P B 2
H15B H 0.4392 0.6278 0.3154 0.114 Uiso 0.327(3) 1 calc R . P B 2
C16B C 0.4888(18) 0.6851(7) 0.4111(9) 0.073(6) Uani 0.327(3) 1 d DG . P B 2
C17B C 0.560(2) 0.7468(8) 0.4424(6) 0.070(4) Uani 0.327(3) 1 d G . P B 2
H17B H 0.5614 0.7575 0.4924 0.084 Uiso 0.327(3) 1 calc R . P B 2
C18B C 0.6302(18) 0.7924(6) 0.3989(7) 0.057(2) Uani 0.327(3) 1 d G . P B 2
H18B H 0.6781 0.8337 0.4198 0.068 Uiso 0.327(3) 1 calc R . P B 2
C21B C 0.1937(16) 0.4779(5) 0.5397(6) 0.097(3) Uani 0.327(3) 1 d . . P B 2
H21B H 0.1233 0.4469 0.5100 0.116 Uiso 0.327(3) 1 calc R . P B 2
C20B C 0.2686(18) 0.5301(6) 0.5061(5) 0.095(3) Uani 0.327(3) 1 d G . P B 2
H20B H 0.2483 0.5340 0.4540 0.114 Uiso 0.327(3) 1 calc R . P B 2
C19B C 0.3737(14) 0.5763(5) 0.5504(7) 0.074(4) Uani 0.327(3) 1 d DG . P B 2
C24B C 0.4040(13) 0.5704(5) 0.6283(6) 0.089(3) Uani 0.327(3) 1 d G . P B 2
H24B H 0.4744 0.6013 0.6580 0.107 Uiso 0.327(3) 1 calc R . P B 2
C23B C 0.3292(17) 0.5182(7) 0.6619(5) 0.089(3) Uani 0.327(3) 1 d G . P B 2
H23B H 0.3494 0.5142 0.7141 0.107 Uiso 0.327(3) 1 calc R . P B 2
C22B C 0.2240(17) 0.4719(6) 0.6176(6) 0.088(3) Uani 0.327(3) 1 d G . P B 2
H22B H 0.1739 0.4370 0.6401 0.106 Uiso 0.327(3) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 H7A 0.8502 . ?
O7 H7B 0.8530 . ?
B1 F1A 1.300(4) . ?
B1 F2A 1.412(5) . ?
B1 F3A 1.368(4) . ?
B1 F4A 1.360(5) . ?
B1 F1B 1.400(10) . ?
B1 F2B 1.217(7) . ?
B1 F3B 1.325(12) . ?
B1 F4B 1.338(7) . ?
O1A C1A 1.382(10) . ?
O1A C12A 1.419(7) . ?
O2A C2A 1.348(9) . ?
O2A C3A 1.362(12) . ?
O3A C4A 1.437(7) . ?
O3A C5A 1.363(7) . ?
O4A C6A 1.413(6) . ?
O4A C7A 1.416(9) . ?
O5A C8A 1.429(8) . ?
O5A C9A 1.345(15) . ?
O6A C10A 1.398(9) . ?
O6A C11A 1.409(7) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.584(15) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.448(17) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.502(10) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.509(13) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.551(16) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.487(11) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
N1A H1AC 0.8900 . ?
N1A H1AD 0.8900 . ?
N1A H1AE 0.8900 . ?
N1A C13A 1.487(10) . ?
N2A N3A 1.169(6) . ?
N2A C16A 1.515(8) . ?
N3A C19A 1.591(7) . ?
C13A C14A 1.351(6) . ?
C13A C18A 1.370(5) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.383(6) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.377(7) . ?
C16A C17A 1.377(7) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.380(7) . ?
C18A H18A 0.9300 . ?
C19A C24A 1.3900 . ?
C19A C20A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
O1B C1B 1.47(2) . ?
O1B C12B 1.431(19) . ?
O2B C2B 1.17(3) . ?
O2B C3B 1.60(2) . ?
O3B C4B 1.300(19) . ?
O3B C5B 1.322(19) . ?
O4B C6B 1.297(17) . ?
O4B C7B 1.373(19) . ?
O5B C8B 1.21(3) . ?
O5B C9B 1.37(2) . ?
O6B C10B 1.36(3) . ?
O6B C11B 1.50(2) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.69(3) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.16(3) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.53(3) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.45(4) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.58(4) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.46(2) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
N1B H1BC 0.8900 . ?
N1B H1BD 0.8900 . ?
N1B H1BE 0.8900 . ?
N1B C13B 1.403(17) . ?
N2B N3B 1.223(8) . ?
N2B C16B 1.503(11) . ?
N3B C19B 1.318(11) . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B H14B 0.9300 . ?
C14B C15B 1.3900 . ?
C15B H15B 0.9300 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C21B H21B 0.9300 . ?
C21B C20B 1.3900 . ?
C21B C22B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C19B 1.3900 . ?
C19B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H7A O7 H7B 109.4 . . ?
F1A B1 F2A 111.5(4) . . ?
F1A B1 F3A 108.8(3) . . ?
F1A B1 F4A 106.8(5) . . ?
F3A B1 F2A 111.5(3) . . ?
F4A B1 F2A 109.5(4) . . ?
F4A B1 F3A 108.6(4) . . ?
F2B B1 F1B 116.7(8) . . ?
F2B B1 F3B 101.5(7) . . ?
F2B B1 F4B 107.4(7) . . ?
F3B B1 F1B 117.9(9) . . ?
F3B B1 F4B 108.1(11) . . ?
F4B B1 F1B 104.8(6) . . ?
C1A O1A C12A 111.8(6) . . ?
C2A O2A C3A 111.7(8) . . ?
C5A O3A C4A 112.6(5) . . ?
C6A O4A C7A 110.6(5) . . ?
C9A O5A C8A 108.6(6) . . ?
C10A O6A C11A 114.9(5) . . ?
O1A C1A H1AA 110.0 . . ?
O1A C1A H1AB 110.0 . . ?
O1A C1A C2A 108.4(6) . . ?
H1AA C1A H1AB 108.4 . . ?
C2A C1A H1AA 110.0 . . ?
C2A C1A H1AB 110.0 . . ?
O2A C2A C1A 106.6(6) . . ?
O2A C2A H2AA 110.4 . . ?
O2A C2A H2AB 110.4 . . ?
C1A C2A H2AA 110.4 . . ?
C1A C2A H2AB 110.4 . . ?
H2AA C2A H2AB 108.6 . . ?
O2A C3A H3AA 108.7 . . ?
O2A C3A H3AB 108.7 . . ?
O2A C3A C4A 114.1(8) . . ?
H3AA C3A H3AB 107.6 . . ?
C4A C3A H3AA 108.7 . . ?
C4A C3A H3AB 108.7 . . ?
O3A C4A C3A 109.2(7) . . ?
O3A C4A H4AA 109.8 . . ?
O3A C4A H4AB 109.8 . . ?
C3A C4A H4AA 109.8 . . ?
C3A C4A H4AB 109.8 . . ?
H4AA C4A H4AB 108.3 . . ?
O3A C5A H5AA 109.6 . . ?
O3A C5A H5AB 109.6 . . ?
O3A C5A C6A 110.1(4) . . ?
H5AA C5A H5AB 108.1 . . ?
C6A C5A H5AA 109.6 . . ?
C6A C5A H5AB 109.6 . . ?
O4A C6A C5A 109.4(4) . . ?
O4A C6A H6AA 109.8 . . ?
O4A C6A H6AB 109.8 . . ?
C5A C6A H6AA 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.2 . . ?
O4A C7A H7AA 110.1 . . ?
O4A C7A H7AB 110.1 . . ?
O4A C7A C8A 108.1(5) . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A H7AA 110.1 . . ?
C8A C7A H7AB 110.1 . . ?
O5A C8A C7A 107.9(5) . . ?
O5A C8A H8AA 110.1 . . ?
O5A C8A H8AB 110.1 . . ?
C7A C8A H8AA 110.1 . . ?
C7A C8A H8AB 110.1 . . ?
H8AA C8A H8AB 108.4 . . ?
O5A C9A H9AA 109.4 . . ?
O5A C9A H9AB 109.4 . . ?
O5A C9A C10A 111.4(6) . . ?
H9AA C9A H9AB 108.0 . . ?
C10A C9A H9AA 109.4 . . ?
C10A C9A H9AB 109.4 . . ?
O6A C10A C9A 108.0(5) . . ?
O6A C10A H10A 110.1 . . ?
O6A C10A H10B 110.1 . . ?
C9A C10A H10A 110.1 . . ?
C9A C10A H10B 110.1 . . ?
H10A C10A H10B 108.4 . . ?
O6A C11A H11A 109.5 . . ?
O6A C11A H11B 109.5 . . ?
O6A C11A C12A 110.9(5) . . ?
H11A C11A H11B 108.1 . . ?
C12A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
O1A C12A C11A 108.1(5) . . ?
O1A C12A H12A 110.1 . . ?
O1A C12A H12B 110.1 . . ?
C11A C12A H12A 110.1 . . ?
C11A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
H1AC N1A H1AD 109.5 . . ?
H1AC N1A H1AE 109.5 . . ?
H1AD N1A H1AE 109.5 . . ?
C13A N1A H1AC 109.5 . . ?
C13A N1A H1AD 109.5 . . ?
C13A N1A H1AE 109.5 . . ?
N3A N2A C16A 104.3(6) . . ?
N2A N3A C19A 99.5(6) . . ?
C14A C13A N1A 121.5(6) . . ?
C14A C13A C18A 121.4(4) . . ?
C18A C13A N1A 117.1(7) . . ?
C13A C14A H14A 120.5 . . ?
C13A C14A C15A 119.0(4) . . ?
C15A C14A H14A 120.5 . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A C14A 120.6(5) . . ?
C16A C15A H15A 119.7 . . ?
C15A C16A N2A 116.3(7) . . ?
C17A C16A N2A 123.8(7) . . ?
C17A C16A C15A 119.7(4) . . ?
C16A C17A H17A 120.3 . . ?
C16A C17A C18A 119.3(4) . . ?
C18A C17A H17A 120.3 . . ?
C13A C18A C17A 119.9(5) . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C24A C19A N3A 107.5(4) . . ?
C24A C19A C20A 120.0 . . ?
C20A C19A N3A 132.3(4) . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C12B O1B C1B 117.2(12) . . ?
C2B O2B C3B 114.0(17) . . ?
C4B O3B C5B 116.0(13) . . ?
C6B O4B C7B 115.1(14) . . ?
C8B O5B C9B 120.1(19) . . ?
C10B O6B C11B 104.3(16) . . ?
O1B C1B H1BA 109.1 . . ?
O1B C1B H1BB 109.1 . . ?
O1B C1B C2B 112.4(12) . . ?
H1BA C1B H1BB 107.9 . . ?
C2B C1B H1BA 109.1 . . ?
C2B C1B H1BB 109.1 . . ?
O2B C2B C1B 101.8(14) . . ?
O2B C2B H2BA 111.4 . . ?
O2B C2B H2BB 111.4 . . ?
C1B C2B H2BA 111.4 . . ?
C1B C2B H2BB 111.4 . . ?
H2BA C2B H2BB 109.3 . . ?
O2B C3B H3BA 105.6 . . ?
O2B C3B H3BB 105.6 . . ?
H3BA C3B H3BB 106.1 . . ?
C4B C3B O2B 126.8(18) . . ?
C4B C3B H3BA 105.6 . . ?
C4B C3B H3BB 105.6 . . ?
O3B C4B H4BA 107.6 . . ?
O3B C4B H4BB 107.6 . . ?
C3B C4B O3B 118.7(10) . . ?
C3B C4B H4BA 107.6 . . ?
C3B C4B H4BB 107.6 . . ?
H4BA C4B H4BB 107.1 . . ?
O3B C5B H5BA 108.7 . . ?
O3B C5B H5BB 108.7 . . ?
O3B C5B C6B 114.4(15) . . ?
H5BA C5B H5BB 107.6 . . ?
C6B C5B H5BA 108.7 . . ?
C6B C5B H5BB 108.7 . . ?
O4B C6B C5B 104.4(10) . . ?
O4B C6B H6BA 110.9 . . ?
O4B C6B H6BB 110.9 . . ?
C5B C6B H6BA 110.9 . . ?
C5B C6B H6BB 110.9 . . ?
H6BA C6B H6BB 108.9 . . ?
O4B C7B H7BA 106.7 . . ?
O4B C7B H7BB 106.7 . . ?
O4B C7B C8B 122.3(19) . . ?
H7BA C7B H7BB 106.6 . . ?
C8B C7B H7BA 106.7 . . ?
C8B C7B H7BB 106.7 . . ?
O5B C8B C7B 106.0(15) . . ?
O5B C8B H8BA 110.5 . . ?
O5B C8B H8BB 110.5 . . ?
C7B C8B H8BA 110.5 . . ?
C7B C8B H8BB 110.5 . . ?
H8BA C8B H8BB 108.7 . . ?
O5B C9B H9BA 104.2 . . ?
O5B C9B H9BB 104.2 . . ?
O5B C9B C10B 132(2) . . ?
H9BA C9B H9BB 105.5 . . ?
C10B C9B H9BA 104.2 . . ?
C10B C9B H9BB 104.2 . . ?
O6B C10B C9B 94.2(19) . . ?
O6B C10B H10C 112.9 . . ?
O6B C10B H10D 112.9 . . ?
C9B C10B H10C 112.9 . . ?
C9B C10B H10D 112.9 . . ?
H10C C10B H10D 110.3 . . ?
O6B C11B H11C 109.5 . . ?
O6B C11B H11D 109.5 . . ?
H11C C11B H11D 108.1 . . ?
C12B C11B O6B 110.7(13) . . ?
C12B C11B H11C 109.5 . . ?
C12B C11B H11D 109.5 . . ?
O1B C12B C11B 104.5(11) . . ?
O1B C12B H12C 110.8 . . ?
O1B C12B H12D 110.8 . . ?
C11B C12B H12C 110.8 . . ?
C11B C12B H12D 110.8 . . ?
H12C C12B H12D 108.9 . . ?
H1BC N1B H1BD 109.5 . . ?
H1BC N1B H1BE 109.5 . . ?
H1BD N1B H1BE 109.5 . . ?
C13B N1B H1BC 109.5 . . ?
C13B N1B H1BD 109.5 . . ?
C13B N1B H1BE 109.5 . . ?
N3B N2B C16B 113.1(11) . . ?
N2B N3B C19B 126.4(11) . . ?
C14B C13B N1B 114.5(11) . . ?
C14B C13B C18B 120.0 . . ?
C18B C13B N1B 125.3(12) . . ?
C13B C14B H14B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B N2B 105.1(11) . . ?
C17B C16B N2B 134.8(11) . . ?
C17B C16B C15B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
N3B C19B C20B 111.7(9) . . ?
N3B C19B C24B 128.3(10) . . ?
C24B C19B C20B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A O2A 62.4(6) . . . . ?
O2A C3A C4A O3A -62.3(9) . . . . ?
O3A C5A C6A O4A 53.4(6) . . . . ?
O4A C7A C8A O5A -59.6(6) . . . . ?
O5A C9A C10A O6A 60.8(11) . . . . ?
O6A C11A C12A O1A -59.4(5) . . . . ?
C1A O1A C12A C11A -175.0(5) . . . . ?
C2A O2A C3A C4A -172.5(7) . . . . ?
C3A O2A C2A C1A -178.3(6) . . . . ?
C4A O3A C5A C6A 176.9(4) . . . . ?
C5A O3A C4A C3A 174.5(5) . . . . ?
C6A O4A C7A C8A -172.9(5) . . . . ?
C7A O4A C6A C5A 171.7(5) . . . . ?
C8A O5A C9A C10A -170.6(7) . . . . ?
C9A O5A C8A C7A -173.9(7) . . . . ?
C10A O6A C11A C12A -177.4(5) . . . . ?
C11A O6A C10A C9A 173.6(7) . . . . ?
C12A O1A C1A C2A 173.5(5) . . . . ?
N1A C13A C14A C15A 177.9(7) . . . . ?
N1A C13A C18A C17A -178.2(7) . . . . ?
N2A N3A C19A C24A -179.6(6) . . . . ?
N2A N3A C19A C20A 5.7(9) . . . . ?
N2A C16A C17A C18A -177.0(7) . . . . ?
N3A N2A C16A C15A 175.1(6) . . . . ?
N3A N2A C16A C17A -9.6(9) . . . . ?
N3A C19A C24A C23A -175.5(5) . . . . ?
N3A C19A C20A C21A 174.1(7) . . . . ?
C13A C14A C15A C16A -0.9(5) . . . . ?
C14A C13A C18A C17A -0.4(5) . . . . ?
C14A C15A C16A N2A 177.2(6) . . . . ?
C14A C15A C16A C17A 1.7(5) . . . . ?
C15A C16A C17A C18A -1.8(5) . . . . ?
C16A N2A N3A C19A -178.3(5) . . . . ?
C16A C17A C18A C13A 1.2(5) . . . . ?
C18A C13A C14A C15A 0.2(5) . . . . ?
C19A C24A C23A C22A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
O1B C1B C2B O2B 57.9(14) . . . . ?
O2B C3B C4B O3B -47(3) . . . . ?
O3B C5B C6B O4B 60.5(15) . . . . ?
O4B C7B C8B O5B -54(2) . . . . ?
O5B C9B C10B O6B 55(3) . . . . ?
O6B C11B C12B O1B -73.4(17) . . . . ?
C1B O1B C12B C11B -178.3(12) . . . . ?
C2B O2B C3B C4B 175(2) . . . . ?
C3B O2B C2B C1B -177.5(10) . . . . ?
C4B O3B C5B C6B -179.2(11) . . . . ?
C5B O3B C4B C3B 170.3(18) . . . . ?
C6B O4B C7B C8B 168.0(16) . . . . ?
C7B O4B C6B C5B 171.6(11) . . . . ?
C8B O5B C9B C10B -169(2) . . . . ?
C9B O5B C8B C7B -176.8(12) . . . . ?
C10B O6B C11B C12B -169(2) . . . . ?
C11B O6B C10B C9B -169.0(15) . . . . ?
C12B O1B C1B C2B -179.3(11) . . . . ?
N1B C13B C14B C15B -175.6(14) . . . . ?
N1B C13B C18B C17B 175.1(16) . . . . ?
N2B N3B C19B C20B -8.8(18) . . . . ?
N2B N3B C19B C24B 172.9(13) . . . . ?
N2B C16B C17B C18B 175.7(16) . . . . ?
N3B N2B C16B C15B 167.7(11) . . . . ?
N3B N2B C16B C17B -8.4(19) . . . . ?
N3B C19B C24B C23B 178.2(14) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
C14B C15B C16B N2B -176.8(12) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B N2B N3B C19B 178.5(14) . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
C21B C20B C19B N3B -178.4(12) . . . . ?
C21B C20B C19B C24B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C19B C24B C23B C22B 0.0 . . . . ?
C24B C23B C22B C21B 0.0 . . . . ?
C22B C21B C20B C19B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1wlt
_database_code_depnum_ccdc_archive 'CCDC 1898788'
loop_
_audit_author_name
_audit_author_address
'Huang Rui-kang'
;Sun yat-sen Univ
China
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_audit_creation_date             2019-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AABZ18C6BF4H2O
_chemical_formula_moiety         'B F4, C12 H24 O6, 0.5(H2 O), C12 H12 N3'
_chemical_formula_sum            'C24 H37 B F4 N3 O6.50'
_chemical_formula_weight         558.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.6990(5)
_cell_length_b                   18.1887(7)
_cell_length_c                   20.4536(6)
_cell_angle_alpha                85.905(3)
_cell_angle_beta                 66.150(3)
_cell_angle_gamma                79.132(3)
_cell_volume                     5579.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28168
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      77.2830
_cell_measurement_theta_min      2.3640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20034
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_min         2.362
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17936
_reflns_number_total             20034
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1808
_refine_ls_number_reflns         20034
_refine_ls_number_restraints     2587
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.1151
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1351P)²+23.7810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3258
_refine_ls_wR_factor_ref         0.3327
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.717(3)
 0.283(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O1D-C2D = C1D-C12D = O4D-C8D = O2D-C1D = O2D-C4D = O3D-C3D = O2F-C4F
 2.4 with sigma of 0.08
 C7C-C8C \\sim C9D-C10D \\sim C9C-C10C \\sim C12D-C11D \\sim C11C-C12C \\sim
C2D-C1D \\sim C2C-C1C ~
 C3D-C4D \\sim C3C-C4C \\sim C6D-C5D \\sim C5C-C6C \\sim C7D-C8D \\sim C1F-C2F
\\sim C2E-C1E \\sim C4F-C3F
 \\sim C3E-C4E \\sim C5F-C6F \\sim C5E-C6E \\sim C7F-C8F \\sim C7E-C8E \\sim
C9F-C10F \\sim C9E-C10E \\sim C11F-
 C12F \\sim C11E-C12E
 with sigma of 0.04
 O1F-C12F \\sim O6E-C11E \\sim O6E-C10E \\sim O6F-C11F \\sim O6F-C10F \\sim
O5E-C9E \\sim O5E-C8E ~
 O5F-C9F \\sim O5F-C8F \\sim O4E-C7E \\sim O4F-C7F \\sim O4E-C6E \\sim O4F-C6F
\\sim O3E-C5E \\sim O3E-C4E
 \\sim O3F-C5F \\sim O3F-C4F \\sim O2E-C3E \\sim O2F-C3F \\sim O2E-C2E \\sim
O2F-C2F \\sim O1E-C1E \\sim O1E-
 C12E \\sim O1F-C1F \\sim O5D-C8D \\sim O4C-C7C \\sim O4C-C6C \\sim O4D-C7D
\\sim O4D-C6D \\sim O3C-C5C ~
 O3C-C4C \\sim O3D-C5D \\sim O3D-C4D \\sim O2C-C3C \\sim O2C-C2C \\sim O2D-C2D
\\sim O2D-C3D \\sim O1C-C1C
 \\sim O1C-C12C \\sim O1D-C1D \\sim O1D-C12D \\sim O6C-C11C \\sim O6C-C10C
\\sim O6D-C11D \\sim O6D-C10D ~
 O5C-C9C \\sim O5C-C8C \\sim O5D-C9D
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O1C \\sim O2C \\sim O3C \\sim O4C \\sim O5C \\sim O6C \\sim C1C \\sim C2C \\sim
C3C \\sim C4C \\sim C5C \\sim C6C \\sim C7C \\sim C8C \\sim C9C \\sim C10C
\\sim C11C \\sim C12C \\sim O1E \\sim O2E \\sim O3E \\sim O4E \\sim O5E \\sim
O6E \\sim C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E \\sim C6E \\sim C7E \\sim
C8E \\sim C9E \\sim C10E \\sim C11E \\sim C12E \\sim O1D \\sim O1F \\sim O2D
\\sim O2F \\sim O3D \\sim O3F \\sim O4D \\sim O4F \\sim O5D \\sim O5F \\sim O6D
\\sim O6F \\sim C1D \\sim C1F \\sim C2D \\sim C2F \\sim C3D \\sim C3F \\sim C4D
\\sim C4F \\sim C5D \\sim C5F \\sim C6D \\sim C6F \\sim C7D \\sim C7F \\sim C8D
\\sim C8F \\sim C9D \\sim C9F \\sim C10D \\sim C10F \\sim C11D \\sim C11F \\sim
C12D \\sim C12F: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
F1E \\sim F2E \\sim F3E \\sim F4E \\sim F1F \\sim F2F \\sim F3F \\sim F4F:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
F1C \\sim F2C \\sim F3C \\sim F4C \\sim F1D \\sim F2D \\sim F3D \\sim F4D:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F3F) \\sim Ueq, Uanis(C10F) \\sim Ueq, Uanis(O1D) \\sim Ueq, Uanis(B1F)
\\sim Ueq, Uanis(F3F) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(O1D)=Sof(O2D)=Sof(O3D)=Sof(O4D)=Sof(O5D)=Sof(O6D)=Sof(C1D)=Sof(H1DA)=
 Sof(H1DB)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=Sof(C3D)=Sof(H3DA)=Sof(H3DB)=Sof(C4D)=
 Sof(H4DA)=Sof(H4DB)=Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(C6D)=Sof(H6DA)=Sof(H6DB)=
 Sof(C7D)=Sof(H7DA)=Sof(H7DB)=Sof(C8D)=Sof(H8DA)=Sof(H8DB)=Sof(C9D)=Sof(H9DA)=
 Sof(H9DB)=Sof(C10D)=Sof(H10I)=Sof(H10J)=Sof(C11D)=Sof(H11I)=Sof(H11J)=
 Sof(C12D)=Sof(H12I)=Sof(H12J)=1-FVAR(1)
 Sof(O1C)=Sof(O2C)=Sof(O3C)=Sof(O4C)=Sof(O5C)=Sof(O6C)=Sof(C1C)=Sof(H1CA)=
 Sof(H1CB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(C4C)=
 Sof(H4CA)=Sof(H4CB)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(C6C)=Sof(H6CA)=Sof(H6CB)=
 Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=Sof(C9C)=Sof(H9CA)=
 Sof(H9CB)=Sof(C10C)=Sof(H10E)=Sof(H10F)=Sof(C11C)=Sof(H11E)=Sof(H11F)=
 Sof(C12C)=Sof(H12E)=Sof(H12F)=FVAR(1)
 Sof(O1F)=Sof(O2F)=Sof(O3F)=Sof(O4F)=Sof(O5F)=Sof(O6F)=Sof(C1F)=Sof(H1FA)=
 Sof(H1FB)=Sof(C2F)=Sof(H2FA)=Sof(H2FB)=Sof(C3F)=Sof(H3FA)=Sof(H3FB)=Sof(C4F)=
 Sof(H4FA)=Sof(H4FB)=Sof(C5F)=Sof(H5FA)=Sof(H5FB)=Sof(C6F)=Sof(H6FA)=Sof(H6FB)=
 Sof(C7F)=Sof(H7FA)=Sof(H7FB)=Sof(C8F)=Sof(H8FA)=Sof(H8FB)=Sof(C9F)=Sof(H9FA)=
 Sof(H9FB)=Sof(C10F)=Sof(H10K)=Sof(H10L)=Sof(C11F)=Sof(H11K)=Sof(H11L)=
 Sof(C12F)=Sof(H12K)=Sof(H12L)=1-FVAR(2)
 Sof(O1E)=Sof(O2E)=Sof(O3E)=Sof(O4E)=Sof(O5E)=Sof(O6E)=Sof(C1E)=Sof(H1EA)=
 Sof(H1EB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(C3E)=Sof(H3EA)=Sof(H3EB)=Sof(C4E)=
 Sof(H4EA)=Sof(H4EB)=Sof(C5E)=Sof(H5EA)=Sof(H5EB)=Sof(C6E)=Sof(H6EA)=Sof(H6EB)=
 Sof(C7E)=Sof(H7EA)=Sof(H7EB)=Sof(C8E)=Sof(H8EA)=Sof(H8EB)=Sof(C9E)=Sof(H9EA)=
 Sof(H9EB)=Sof(C10E)=Sof(H10G)=Sof(H10H)=Sof(C11E)=Sof(H11G)=Sof(H11H)=
 Sof(C12E)=Sof(H12G)=Sof(H12H)=FVAR(2)
 Sof(F1F)=Sof(F2F)=Sof(F3F)=Sof(F4F)=Sof(B1F)=1-FVAR(3)
 Sof(F1E)=Sof(F2E)=Sof(F3E)=Sof(F4E)=Sof(B1E)=FVAR(3)
 Sof(F1D)=Sof(F2D)=Sof(F3D)=Sof(F4D)=1-FVAR(4)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=FVAR(4)
6.a Free rotating group:
 O7AE(H7AC,H7AD), O7BC(H7BC,H7BD)
6.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C11A(H11A,H11B), C12A(H12A,H12B), C1B(H1BA,H1BB), C2B(H2BA,
 H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
 C7B(H7BA,H7BB), C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D), C11B(H11C,
 H11D), C12B(H12C,H12D), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB),
 C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB),
  C9C(H9CA,H9CB), C10C(H10E,H10F), C11C(H11E,H11F), C12C(H12E,H12F), C1E(H1EA,
 H1EB), C2E(H2EA,H2EB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB),
 C6E(H6EA,H6EB), C7E(H7EA,H7EB), C8E(H8EA,H8EB), C9E(H9EA,H9EB), C10E(H10G,
 H10H), C11E(H11G,H11H), C12E(H12G,H12H), C1D(H1DA,H1DB), C1F(H1FA,H1FB),
 C2D(H2DA,H2DB), C2F(H2FA,H2FB), C3D(H3DA,H3DB), C3F(H3FA,H3FB), C4D(H4DA,H4DB),
  C4F(H4FA,H4FB), C5D(H5DA,H5DB), C5F(H5FA,H5FB), C6D(H6DA,H6DB), C6F(H6FA,
 H6FB), C7D(H7DA,H7DB), C7F(H7FA,H7FB), C8D(H8DA,H8DB), C8F(H8FA,H8FB),
 C9D(H9DA,H9DB), C9F(H9FA,H9FB), C10D(H10I,H10J), C10F(H10K,H10L), C11D(H11I,
 H11J), C11F(H11K,H11L), C12D(H12I,H12J), C12F(H12K,H12L)
6.c Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), C24A(H24A), C14B(H14B), C15B(H15B), C17B(H17B),
 C18B(H18B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B),
 C14C(H14C), C15C(H15C), C17C(H17C), C18C(H18C), C20C(H20C), C21C(H21C),
 C22C(H22C), C23C(H23C), C24C(H24C), C14E(H14E), C15E(H15E), C17E(H17E),
 C18E(H18E), C20E(H20E), C21E(H21E), C22E(H22E), C23E(H23E), C24E(H24E)
6.d Idealised Me refined as rotating group:
 N1A(H1AC,H1AD,H1AE), N1B(H1BC,H1BD,H1BE), N1C(H1CC,H1CD,H1CE), N1E(H1EC,H1ED,
 H1EE)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F 0.8368(3) -0.1665(2) 0.1085(2) 0.0597(11) Uani 1 1 d . . . . .
F2A F 0.9085(3) -0.0711(3) 0.1038(2) 0.0632(12) Uani 1 1 d . . . . .
F3A F 0.7595(3) -0.0513(3) 0.1497(3) 0.0681(13) Uani 1 1 d . . . . .
F4A F 0.8371(3) -0.0736(2) 0.0309(2) 0.0521(10) Uani 1 1 d . . . . .
B1A B 0.8365(5) -0.0908(4) 0.0984(4) 0.0354(14) Uani 1 1 d . . . . .
F1B F 0.0543(3) 0.6689(2) 0.6137(2) 0.0484(9) Uani 1 1 d . . . . .
F2B F -0.0401(2) 0.5994(2) 0.6031(2) 0.0497(9) Uani 1 1 d . . . . .
F3B F 0.0583(3) 0.5501(2) 0.6536(2) 0.0520(10) Uani 1 1 d . . . . .
F4B F 0.1086(2) 0.5713(2) 0.53472(18) 0.0406(8) Uani 1 1 d . . . . .
B1B B 0.0444(4) 0.5983(4) 0.6014(3) 0.0328(13) Uani 1 1 d . . . . .
O1A O 0.9482(3) -0.1227(2) 0.2457(2) 0.0445(11) Uani 1 1 d . . . . .
O2A O 0.7883(3) -0.1367(3) 0.3613(3) 0.0457(11) Uani 1 1 d . . . . .
O3A O 0.7778(3) -0.2737(3) 0.4360(2) 0.0443(10) Uani 1 1 d . . . . .
O4A O 0.9378(3) -0.3541(2) 0.4357(2) 0.0393(10) Uani 1 1 d . . . . .
O5A O 1.0966(3) -0.3456(2) 0.3195(2) 0.0374(9) Uani 1 1 d . . . . .
O6A O 1.1054(3) -0.2127(3) 0.2385(2) 0.0433(10) Uani 1 1 d . . . . .
C1A C 0.8758(6) -0.0608(3) 0.2717(4) 0.0510(18) Uani 1 1 d . . . . .
H1AA H 0.8764 -0.0259 0.2322 0.061 Uiso 1 1 calc R . . . .
H1AB H 0.8818 -0.0332 0.3090 0.061 Uiso 1 1 calc R . . . .
C2A C 0.7912(5) -0.0904(4) 0.3019(4) 0.0532(18) Uani 1 1 d . . . . .
H2AA H 0.7403 -0.0483 0.3172 0.064 Uiso 1 1 calc R . . . .
H2AB H 0.7866 -0.1196 0.2650 0.064 Uiso 1 1 calc R . . . .
C3A C 0.7094(5) -0.1679(4) 0.3909(4) 0.0536(18) Uani 1 1 d . . . . .
H3AA H 0.7074 -0.2006 0.3551 0.064 Uiso 1 1 calc R . . . .
H3AB H 0.6568 -0.1273 0.4040 0.064 Uiso 1 1 calc R . . . .
C4A C 0.7073(4) -0.2110(5) 0.4539(4) 0.0547(19) Uani 1 1 d . . . . .
H4AA H 0.7124 -0.1785 0.4884 0.066 Uiso 1 1 calc R . . . .
H4AB H 0.6496 -0.2286 0.4771 0.066 Uiso 1 1 calc R . . . .
C5A C 0.7837(5) -0.3137(4) 0.4972(4) 0.0515(17) Uani 1 1 d . . . . .
H5AA H 0.7263 -0.3298 0.5263 0.062 Uiso 1 1 calc R . . . .
H5AB H 0.7957 -0.2802 0.5270 0.062 Uiso 1 1 calc R . . . .
C6A C 0.8559(5) -0.3805(4) 0.4753(4) 0.0492(17) Uani 1 1 d . . . . .
H6AA H 0.8585 -0.4084 0.5180 0.059 Uiso 1 1 calc R . . . .
H6AB H 0.8448 -0.4144 0.4452 0.059 Uiso 1 1 calc R . . . .
C7A C 1.0133(5) -0.4123(3) 0.4200(4) 0.0431(15) Uani 1 1 d . . . . .
H7AA H 1.0122 -0.4497 0.3876 0.052 Uiso 1 1 calc R . . . .
H7AB H 1.0125 -0.4379 0.4645 0.052 Uiso 1 1 calc R . . . .
C8A C 1.0948(5) -0.3786(4) 0.3852(4) 0.0428(15) Uani 1 1 d . . . . .
H8AA H 1.0949 -0.3400 0.4170 0.051 Uiso 1 1 calc R . . . .
H8AB H 1.1482 -0.4177 0.3762 0.051 Uiso 1 1 calc R . . . .
C9A C 1.1764(4) -0.3167(5) 0.2810(5) 0.059(2) Uani 1 1 d . . . . .
H9AA H 1.2280 -0.3583 0.2667 0.071 Uiso 1 1 calc R . . . .
H9AB H 1.1847 -0.2819 0.3119 0.071 Uiso 1 1 calc R . . . .
C10A C 1.1715(5) -0.2772(5) 0.2169(4) 0.0538(18) Uani 1 1 d . . . . .
H10A H 1.2296 -0.2629 0.1866 0.065 Uiso 1 1 calc R . . . .
H10B H 1.1567 -0.3103 0.1886 0.065 Uiso 1 1 calc R . . . .
C11A C 1.1008(5) -0.1660(4) 0.1805(3) 0.0489(17) Uani 1 1 d . . . . .
H11A H 1.0858 -0.1939 0.1483 0.059 Uiso 1 1 calc R . . . .
H11B H 1.1591 -0.1508 0.1526 0.059 Uiso 1 1 calc R . . . .
C12A C 1.0312(5) -0.0985(4) 0.2097(4) 0.0493(17) Uani 1 1 d . . . . .
H12A H 1.0448 -0.0715 0.2433 0.059 Uiso 1 1 calc R . . . .
H12B H 1.0292 -0.0641 0.1704 0.059 Uiso 1 1 calc R . . . .
O1B O -0.1869(3) 0.6186(2) 0.7605(2) 0.0370(9) Uani 1 1 d . . . . .
O2B O -0.1511(3) 0.6457(3) 0.8794(3) 0.0453(11) Uani 1 1 d . . . . .
O3B O -0.2277(3) 0.7859(2) 0.9494(2) 0.0394(9) Uani 1 1 d . . . . .
O4B O -0.3816(3) 0.8598(2) 0.9379(2) 0.0377(9) Uani 1 1 d . . . . .
O5B O -0.4126(3) 0.8408(3) 0.8157(2) 0.0412(10) Uani 1 1 d . . . . .
O6B O -0.3336(3) 0.7025(2) 0.7424(2) 0.0404(10) Uani 1 1 d . . . . .
C1B C -0.1410(4) 0.5625(3) 0.7914(4) 0.0438(15) Uani 1 1 d . . . . .
H1BA H -0.1000 0.5252 0.7545 0.053 Uiso 1 1 calc R . . . .
H1BB H -0.1844 0.5363 0.8296 0.053 Uiso 1 1 calc R . . . .
C2B C -0.0904(4) 0.5972(4) 0.8215(4) 0.0461(16) Uani 1 1 d . . . . .
H2BA H -0.0541 0.5578 0.8389 0.055 Uiso 1 1 calc R . . . .
H2BB H -0.0498 0.6262 0.7841 0.055 Uiso 1 1 calc R . . . .
C3B C -0.1078(4) 0.6835(4) 0.9102(4) 0.0455(15) Uani 1 1 d . . . . .
H3BA H -0.0721 0.7168 0.8743 0.055 Uiso 1 1 calc R . . . .
H3BB H -0.0669 0.6466 0.9254 0.055 Uiso 1 1 calc R . . . .
C4B C -0.1739(5) 0.7281(4) 0.9724(4) 0.0484(16) Uani 1 1 d . . . . .
H4BA H -0.2119 0.6953 1.0071 0.058 Uiso 1 1 calc R . . . .
H4BB H -0.1433 0.7506 0.9963 0.058 Uiso 1 1 calc R . . . .
C5B C -0.2992(5) 0.8263(4) 1.0088(3) 0.0432(15) Uani 1 1 d . . . . .
H5BA H -0.2750 0.8455 1.0398 0.052 Uiso 1 1 calc R . . . .
H5BB H -0.3402 0.7922 1.0376 0.052 Uiso 1 1 calc R . . . .
C6B C -0.3482(5) 0.8894(4) 0.9830(3) 0.0424(14) Uani 1 1 d . . . . .
H6BA H -0.3981 0.9166 1.0239 0.051 Uiso 1 1 calc R . . . .
H6BB H -0.3082 0.9247 0.9557 0.051 Uiso 1 1 calc R . . . .
C7B C -0.4367(4) 0.9156(3) 0.9150(4) 0.0418(14) Uani 1 1 d . . . . .
H7BA H -0.4006 0.9505 0.8817 0.050 Uiso 1 1 calc R . . . .
H7BB H -0.4829 0.9448 0.9567 0.050 Uiso 1 1 calc R . . . .
C8B C -0.4797(4) 0.8777(4) 0.8783(3) 0.0406(14) Uani 1 1 d . . . . .
H8BA H -0.5132 0.8409 0.9108 0.049 Uiso 1 1 calc R . . . .
H8BB H -0.5219 0.9152 0.8651 0.049 Uiso 1 1 calc R . . . .
C9B C -0.4494(5) 0.8074(4) 0.7763(4) 0.0447(15) Uani 1 1 d . . . . .
H9BA H -0.4853 0.8467 0.7586 0.054 Uiso 1 1 calc R . . . .
H9BB H -0.4890 0.7736 0.8077 0.054 Uiso 1 1 calc R . . . .
C10B C -0.3762(5) 0.7636(4) 0.7142(4) 0.0480(16) Uani 1 1 d . . . . .
H10C H -0.4012 0.7451 0.6834 0.058 Uiso 1 1 calc R . . . .
H10D H -0.3330 0.7959 0.6851 0.058 Uiso 1 1 calc R . . . .
C11B C -0.2679(5) 0.6528(4) 0.6877(4) 0.0484(16) Uani 1 1 d . . . . .
H11C H -0.2204 0.6796 0.6553 0.058 Uiso 1 1 calc R . . . .
H11D H -0.2954 0.6337 0.6591 0.058 Uiso 1 1 calc R . . . .
C12B C -0.2295(4) 0.5888(4) 0.7233(4) 0.0450(15) Uani 1 1 d . . . . .
H12C H -0.2773 0.5633 0.7571 0.054 Uiso 1 1 calc R . . . .
H12D H -0.1860 0.5520 0.6870 0.054 Uiso 1 1 calc R . . . .
O7AE O 0.8377(7) -0.0021(5) -0.0976(5) 0.111(3) Uani 1 1 d . . . . .
H7AC H 0.7733 0.0252 -0.0797 0.166 Uiso 1 1 d G . . . .
H7AD H 0.8504 0.0390 -0.1183 0.166 Uiso 1 1 d G . . . .
O7BC O 0.2497(5) 0.4948(5) 0.5952(4) 0.094(2) Uani 1 1 d . . . . .
H7BC H 0.3015 0.4752 0.5559 0.141 Uiso 1 1 d G . . . .
H7BD H 0.2028 0.5013 0.5798 0.141 Uiso 1 1 d G . . . .
N1A N 0.9343(3) -0.2670(2) 0.3103(2) 0.0267(9) Uani 1 1 d . . . . .
H1AC H 0.9378 -0.2194 0.2938 0.032 Uiso 1 1 calc GR . . . .
H1AD H 0.9848 -0.2874 0.3166 0.032 Uiso 1 1 calc GR . . . .
H1AE H 0.8866 -0.2664 0.3528 0.032 Uiso 1 1 calc GR . . . .
N2A N 0.8920(3) -0.4381(3) 0.1097(2) 0.0325(10) Uani 1 1 d . . . . .
N3A N 0.8980(3) -0.5069(3) 0.1194(2) 0.0310(10) Uani 1 1 d . . . . .
C13A C 0.9243(3) -0.3121(3) 0.2583(3) 0.0264(10) Uani 1 1 d . . . . .
C14A C 0.9182(4) -0.3867(3) 0.2741(3) 0.0322(12) Uani 1 1 d . . . . .
H14A H 0.9208 -0.4077 0.3172 0.039 Uiso 1 1 calc R . . . .
C15A C 0.9083(4) -0.4306(3) 0.2253(3) 0.0319(12) Uani 1 1 d . . . . .
H15A H 0.9050 -0.4821 0.2347 0.038 Uiso 1 1 calc R . . . .
C16A C 0.9033(3) -0.3989(3) 0.1635(3) 0.0296(11) Uani 1 1 d . . . . .
C17A C 0.9077(4) -0.3239(3) 0.1487(3) 0.0305(11) Uani 1 1 d . . . . .
H17A H 0.9034 -0.3026 0.1062 0.037 Uiso 1 1 calc R . . . .
C18A C 0.9185(3) -0.2794(3) 0.1971(3) 0.0271(10) Uani 1 1 d . . . . .
H18A H 0.9217 -0.2279 0.1879 0.033 Uiso 1 1 calc R . . . .
C19A C 0.8873(3) -0.5470(3) 0.0664(3) 0.0294(11) Uani 1 1 d . . . . .
C20A C 0.8925(4) -0.6242(3) 0.0781(3) 0.0347(12) Uani 1 1 d . . . . .
H20A H 0.9010 -0.6458 0.1190 0.042 Uiso 1 1 calc R . . . .
C21A C 0.8852(4) -0.6687(3) 0.0297(3) 0.0391(13) Uani 1 1 d . . . . .
H21A H 0.8895 -0.7212 0.0371 0.047 Uiso 1 1 calc R . . . .
C22A C 0.8717(4) -0.6380(4) -0.0293(3) 0.0421(14) Uani 1 1 d . . . . .
H22A H 0.8678 -0.6691 -0.0629 0.051 Uiso 1 1 calc R . . . .
C23A C 0.8636(5) -0.5602(4) -0.0394(3) 0.0466(16) Uani 1 1 d . . . . .
H23A H 0.8521 -0.5383 -0.0790 0.056 Uiso 1 1 calc R . . . .
C24A C 0.8724(4) -0.5157(4) 0.0078(3) 0.0397(13) Uani 1 1 d . . . . .
H24A H 0.8681 -0.4632 0.0002 0.048 Uiso 1 1 calc R . . . .
N1B N -0.2477(3) 0.7668(2) 0.8200(2) 0.0270(9) Uani 1 1 d . . . . .
H1BC H -0.2347 0.7193 0.8027 0.032 Uiso 1 1 calc GR . . . .
H1BD H -0.3045 0.7873 0.8265 0.032 Uiso 1 1 calc GR . . . .
H1BE H -0.2420 0.7657 0.8625 0.032 Uiso 1 1 calc GR . . . .
N2B N -0.0128(3) 0.9404(2) 0.6201(2) 0.0296(9) Uani 1 1 d . . . . .
N3B N -0.0285(3) 1.0092(3) 0.6317(2) 0.0287(9) Uani 1 1 d . . . . .
C13B C -0.1861(4) 0.8121(3) 0.7686(3) 0.0256(10) Uani 1 1 d . . . . .
C14B C -0.1982(4) 0.8875(3) 0.7850(3) 0.0301(11) Uani 1 1 d . . . . .
H14B H -0.2434 0.9081 0.8286 0.036 Uiso 1 1 calc R . . . .
C15B C -0.1420(4) 0.9322(3) 0.7356(3) 0.0297(11) Uani 1 1 d . . . . .
H15B H -0.1500 0.9841 0.7448 0.036 Uiso 1 1 calc R . . . .
C16B C -0.0751(4) 0.9006(3) 0.6734(3) 0.0276(11) Uani 1 1 d . . . . .
C17B C -0.0634(4) 0.8251(3) 0.6582(3) 0.0298(11) Uani 1 1 d . . . . .
H17B H -0.0174 0.8040 0.6151 0.036 Uiso 1 1 calc R . . . .
C18B C -0.1199(4) 0.7803(3) 0.7068(3) 0.0296(11) Uani 1 1 d . . . . .
H18B H -0.1125 0.7286 0.6972 0.036 Uiso 1 1 calc R . . . .
C19B C 0.0330(4) 1.0494(3) 0.5768(3) 0.0281(11) Uani 1 1 d . . . . .
C20B C 0.0180(4) 1.1262(3) 0.5873(3) 0.0305(11) Uani 1 1 d . . . . .
H20B H -0.0287 1.1488 0.6293 0.037 Uiso 1 1 calc R . . . .
C21B C 0.0720(4) 1.1698(3) 0.5357(3) 0.0367(13) Uani 1 1 d . . . . .
H21B H 0.0618 1.2225 0.5417 0.044 Uiso 1 1 calc R . . . .
C22B C 0.1405(4) 1.1358(4) 0.4757(3) 0.0382(13) Uani 1 1 d . . . . .
H22B H 0.1774 1.1656 0.4406 0.046 Uiso 1 1 calc R . . . .
C23B C 0.1566(5) 1.0598(4) 0.4658(3) 0.0439(15) Uani 1 1 d . . . . .
H23B H 0.2048 1.0372 0.4246 0.053 Uiso 1 1 calc R . . . .
C24B C 0.1020(4) 1.0160(3) 0.5162(3) 0.0388(13) Uani 1 1 d . . . . .
H24B H 0.1119 0.9634 0.5093 0.047 Uiso 1 1 calc R . . . .
N1C N 0.7438(3) 0.2337(3) 0.1859(2) 0.0302(10) Uani 1 1 d . . . . .
H1CC H 0.7178 0.2552 0.1561 0.036 Uiso 1 1 calc GR . . . .
H1CD H 0.7962 0.2038 0.1601 0.036 Uiso 1 1 calc GR . . . .
H1CE H 0.7540 0.2700 0.2085 0.036 Uiso 1 1 calc GR . . . .
N2C N 0.5048(3) 0.0653(3) 0.3906(2) 0.0332(10) Uani 1 1 d . . . . .
N3C N 0.5207(3) -0.0041(3) 0.3821(2) 0.0322(10) Uani 1 1 d . . . . .
C13C C 0.6840(4) 0.1881(3) 0.2396(3) 0.0297(11) Uani 1 1 d . . . . .
C14C C 0.6944(4) 0.1124(3) 0.2254(3) 0.0302(11) Uani 1 1 d . . . . .
H14C H 0.7406 0.0901 0.1831 0.036 Uiso 1 1 calc R . . . .
C15C C 0.6359(4) 0.0700(3) 0.2743(3) 0.0314(11) Uani 1 1 d . . . . .
H15C H 0.6414 0.0184 0.2653 0.038 Uiso 1 1 calc R . . . .
C16C C 0.5691(4) 0.1036(3) 0.3366(3) 0.0298(11) Uani 1 1 d . . . . .
C17C C 0.5602(4) 0.1794(3) 0.3497(3) 0.0342(12) Uani 1 1 d . . . . .
H17C H 0.5146 0.2019 0.3923 0.041 Uiso 1 1 calc R . . . .
C18C C 0.6182(4) 0.2223(3) 0.3004(3) 0.0311(11) Uani 1 1 d . . . . .
H18C H 0.6123 0.2742 0.3087 0.037 Uiso 1 1 calc R . . . .
C19C C 0.4545(4) -0.0414(3) 0.4354(3) 0.0310(11) Uani 1 1 d . . . . .
C20C C 0.4701(4) -0.1187(3) 0.4291(3) 0.0332(12) Uani 1 1 d . . . . .
H20C H 0.5215 -0.1435 0.3914 0.040 Uiso 1 1 calc R . . . .
C21C C 0.4101(5) -0.1597(4) 0.4783(3) 0.0430(14) Uani 1 1 d . . . . .
H21C H 0.4209 -0.2127 0.4750 0.052 Uiso 1 1 calc R . . . .
C22C C 0.3351(4) -0.1232(4) 0.5320(3) 0.0438(15) Uani 1 1 d . . . . .
H22C H 0.2939 -0.1512 0.5655 0.053 Uiso 1 1 calc R . . . .
C23C C 0.3194(4) -0.0466(4) 0.5375(3) 0.0481(16) Uani 1 1 d . . . . .
H23C H 0.2671 -0.0220 0.5745 0.058 Uiso 1 1 calc R . . . .
C24C C 0.3794(4) -0.0045(4) 0.4891(3) 0.0393(13) Uani 1 1 d . . . . .
H24C H 0.3688 0.0485 0.4931 0.047 Uiso 1 1 calc R . . . .
N1E N 0.5705(3) 0.2670(3) -0.3231(2) 0.0288(9) Uani 1 1 d . . . . .
H1EC H 0.6250 0.2552 -0.3594 0.035 Uiso 1 1 calc GR . . . .
H1ED H 0.5313 0.2926 -0.3407 0.035 Uiso 1 1 calc GR . . . .
H1EE H 0.5514 0.2242 -0.3019 0.035 Uiso 1 1 calc GR . . . .
N2E N 0.6017(3) 0.4409(3) -0.1193(2) 0.0322(10) Uani 1 1 d . . . . .
N3E N 0.5984(3) 0.5100(3) -0.1307(2) 0.0303(10) Uani 1 1 d . . . . .
C13E C 0.5765(3) 0.3138(3) -0.2700(3) 0.0279(11) Uani 1 1 d . . . . .
C14E C 0.5789(4) 0.3894(3) -0.2841(3) 0.0310(11) Uani 1 1 d . . . . .
H14E H 0.5753 0.4107 -0.3268 0.037 Uiso 1 1 calc R . . . .
C15E C 0.5867(4) 0.4334(3) -0.2348(3) 0.0316(11) Uani 1 1 d . . . . .
H15E H 0.5884 0.4852 -0.2436 0.038 Uiso 1 1 calc R . . . .
C16E C 0.5919(4) 0.4014(3) -0.1731(3) 0.0297(11) Uani 1 1 d . . . . .
C17E C 0.5874(4) 0.3263(3) -0.1589(3) 0.0320(12) Uani 1 1 d . . . . .
H17E H 0.5892 0.3053 -0.1155 0.038 Uiso 1 1 calc R . . . .
C18E C 0.5803(4) 0.2816(3) -0.2082(3) 0.0311(11) Uani 1 1 d . . . . .
H18E H 0.5782 0.2299 -0.1992 0.037 Uiso 1 1 calc R . . . .
C19E C 0.6079(4) 0.5502(3) -0.0762(3) 0.0304(11) Uani 1 1 d . . . . .
C20E C 0.6002(4) 0.6265(3) -0.0841(3) 0.0376(13) Uani 1 1 d . . . . .
H20E H 0.5916 0.6498 -0.1244 0.045 Uiso 1 1 calc R . . . .
C21E C 0.6051(4) 0.6696(3) -0.0324(3) 0.0395(14) Uani 1 1 d . . . . .
H21E H 0.5975 0.7225 -0.0365 0.047 Uiso 1 1 calc R . . . .
C22E C 0.6207(4) 0.6357(4) 0.0238(3) 0.0432(15) Uani 1 1 d . . . . .
H22E H 0.6240 0.6654 0.0588 0.052 Uiso 1 1 calc R . . . .
C23E C 0.6318(5) 0.5588(4) 0.0309(4) 0.0485(16) Uani 1 1 d . . . . .
H23E H 0.6440 0.5356 0.0698 0.058 Uiso 1 1 calc R . . . .
C24E C 0.6250(5) 0.5151(4) -0.0197(3) 0.0435(15) Uani 1 1 d . . . . .
H24E H 0.6321 0.4622 -0.0154 0.052 Uiso 1 1 calc R . . . .
B1C B 0.4273(5) 0.4042(4) 0.3981(4) 0.0404(16) Uani 1 1 d . . . . .
F1C F 0.4286(18) 0.3324(11) 0.4169(11) 0.057(4) Uani 0.64(3) 1 d . U P A 1
F2C F 0.4292(9) 0.4055(13) 0.3271(6) 0.077(5) Uani 0.64(3) 1 d . U P A 1
F3C F 0.5005(11) 0.4357(12) 0.3954(11) 0.052(4) Uani 0.64(3) 1 d . U P A 1
F4C F 0.3470(8) 0.4443(6) 0.4414(13) 0.075(4) Uani 0.64(3) 1 d . U P A 1
F1E F 0.6651(5) 0.1734(3) -0.1100(4) 0.0506(16) Uani 0.758(10) 1 d . U P B 1
F2E F 0.7090(4) 0.0514(3) -0.1441(3) 0.0565(17) Uani 0.758(10) 1 d . U P B 1
F3E F 0.5642(13) 0.1050(10) -0.1068(10) 0.066(5) Uani 0.758(10) 1 d . U P B 1
F4E F 0.6302(7) 0.0824(7) -0.0279(6) 0.043(3) Uani 0.758(10) 1 d . U P B 1
B1E B 0.6439(12) 0.1012(8) -0.0976(7) 0.042(3) Uani 0.758(10) 1 d . . P B 1
O1C O 0.7468(4) 0.3555(3) 0.2661(3) 0.0448(13) Uani 0.851(6) 1 d D U P C 1
O2C O 0.8961(4) 0.2386(3) 0.2227(3) 0.0481(14) Uani 0.851(6) 1 d D U P C 1
O3C O 0.9124(4) 0.1330(3) 0.1225(4) 0.0478(14) Uani 0.851(6) 1 d D U P C 1
O4C O 0.8180(4) 0.1678(3) 0.0366(3) 0.0469(15) Uani 0.851(6) 1 d D U P C 1
O5C O 0.6620(4) 0.2720(4) 0.0886(3) 0.0434(14) Uani 0.851(6) 1 d D U P C 1
O6C O 0.6617(4) 0.3936(4) 0.1723(4) 0.0503(17) Uani 0.851(6) 1 d D U P C 1
C1C C 0.8131(10) 0.3492(8) 0.2917(11) 0.071(4) Uani 0.851(6) 1 d D U P C 1
H1CA H 0.7872 0.3707 0.3406 0.086 Uiso 0.851(6) 1 calc R . P C 1
H1CB H 0.8588 0.3785 0.2609 0.086 Uiso 0.851(6) 1 calc R . P C 1
C2C C 0.8560(8) 0.2699(6) 0.2935(6) 0.062(3) Uani 0.851(6) 1 d D U P C 1
H2CA H 0.9020 0.2676 0.3129 0.075 Uiso 0.851(6) 1 calc R . P C 1
H2CB H 0.8109 0.2405 0.3251 0.075 Uiso 0.851(6) 1 calc R . P C 1
C3C C 0.9401(14) 0.1649(11) 0.2214(10) 0.069(3) Uani 0.851(6) 1 d D U P C 1
H3CA H 0.8976 0.1330 0.2523 0.083 Uiso 0.851(6) 1 calc R . P C 1
H3CB H 0.9870 0.1632 0.2397 0.083 Uiso 0.851(6) 1 calc R . P C 1
C4C C 0.9813(6) 0.1363(5) 0.1449(6) 0.063(3) Uani 0.851(6) 1 d D U P C 1
H4CA H 1.0206 0.1702 0.1134 0.076 Uiso 0.851(6) 1 calc R . P C 1
H4CB H 1.0175 0.0858 0.1420 0.076 Uiso 0.851(6) 1 calc R . P C 1
C5C C 0.9484(7) 0.1096(6) 0.0503(6) 0.059(3) Uani 0.851(6) 1 d D U P C 1
H5CA H 0.9919 0.0626 0.0437 0.071 Uiso 0.851(6) 1 calc R . P C 1
H5CB H 0.9797 0.1482 0.0191 0.071 Uiso 0.851(6) 1 calc R . P C 1
C6C C 0.8755(7) 0.0972(4) 0.0303(5) 0.054(2) Uani 0.851(6) 1 d D U P C 1
H6CA H 0.9003 0.0781 -0.0194 0.065 Uiso 0.851(6) 1 calc R . P C 1
H6CB H 0.8423 0.0601 0.0625 0.065 Uiso 0.851(6) 1 calc R . P C 1
C7C C 0.7422(7) 0.1588(6) 0.0260(5) 0.056(2) Uani 0.851(6) 1 d D U P C 1
H7CA H 0.7048 0.1304 0.0662 0.067 Uiso 0.851(6) 1 calc R . P C 1
H7CB H 0.7604 0.1305 -0.0188 0.067 Uiso 0.851(6) 1 calc R . P C 1
C8C C 0.6908(6) 0.2340(5) 0.0217(4) 0.051(2) Uani 0.851(6) 1 d D U P C 1
H8CA H 0.7286 0.2631 -0.0177 0.062 Uiso 0.851(6) 1 calc R . P C 1
H8CB H 0.6387 0.2287 0.0120 0.062 Uiso 0.851(6) 1 calc R . P C 1
C9C C 0.6283(7) 0.3481(6) 0.0811(6) 0.061(3) Uani 0.851(6) 1 d D U P C 1
H9CA H 0.5812 0.3516 0.0626 0.074 Uiso 0.851(6) 1 calc R . P C 1
H9CB H 0.6764 0.3729 0.0466 0.074 Uiso 0.851(6) 1 calc R . P C 1
C10C C 0.5903(6) 0.3865(6) 0.1533(5) 0.057(2) Uani 0.851(6) 1 d D U P C 1
H10E H 0.5559 0.4366 0.1511 0.068 Uiso 0.851(6) 1 calc R . P C 1
H10F H 0.5499 0.3566 0.1897 0.068 Uiso 0.851(6) 1 calc R . P C 1
C11C C 0.6328(7) 0.4318(7) 0.2378(7) 0.059(3) Uani 0.851(6) 1 d D U P C 1
H11E H 0.5873 0.4073 0.2757 0.071 Uiso 0.851(6) 1 calc R . P C 1
H11F H 0.6054 0.4841 0.2333 0.071 Uiso 0.851(6) 1 calc R . P C 1
C12C C 0.7097(7) 0.4310(5) 0.2573(5) 0.058(2) Uani 0.851(6) 1 d D U P C 1
H12E H 0.7553 0.4553 0.2193 0.069 Uiso 0.851(6) 1 calc R . P C 1
H12F H 0.6898 0.4593 0.3024 0.069 Uiso 0.851(6) 1 calc R . P C 1
O1E O 0.5039(3) 0.1385(3) -0.2452(3) 0.0400(11) Uani 0.892(5) 1 d D U P D 1
O2E O 0.3845(3) 0.2489(3) -0.2794(3) 0.0409(11) Uani 0.892(5) 1 d D U P D 1
O3E O 0.4539(4) 0.3618(3) -0.3763(3) 0.0427(12) Uani 0.892(5) 1 d D U P D 1
O4E O 0.6329(3) 0.3366(3) -0.4661(3) 0.0442(12) Uani 0.892(5) 1 d D U P D 1
O5E O 0.7502(3) 0.2386(3) -0.4193(3) 0.0417(12) Uani 0.892(5) 1 d D U P D 1
O6E O 0.6821(4) 0.1120(3) -0.3395(3) 0.0438(12) Uani 0.892(5) 1 d D U P D 1
C1E C 0.4117(6) 0.1363(5) -0.2191(5) 0.052(2) Uani 0.892(5) 1 d D U P D 1
H1EA H 0.3927 0.1101 -0.1727 0.062 Uiso 0.892(5) 1 calc R . P D 1
H1EB H 0.3999 0.1085 -0.2532 0.062 Uiso 0.892(5) 1 calc R . P D 1
C2E C 0.3603(6) 0.2146(5) -0.2101(4) 0.052(2) Uani 0.892(5) 1 d D U P D 1
H2EA H 0.2957 0.2137 -0.1885 0.062 Uiso 0.892(5) 1 calc R . P D 1
H2EB H 0.3744 0.2435 -0.1781 0.062 Uiso 0.892(5) 1 calc R . P D 1
C3E C 0.3358(7) 0.3231(6) -0.2746(7) 0.051(3) Uani 0.892(5) 1 d D U P D 1
H3EA H 0.3500 0.3549 -0.2449 0.061 Uiso 0.892(5) 1 calc R . P D 1
H3EB H 0.2711 0.3225 -0.2527 0.061 Uiso 0.892(5) 1 calc R . P D 1
C4E C 0.3624(5) 0.3530(5) -0.3497(5) 0.051(2) Uani 0.892(5) 1 d D U P D 1
H4EA H 0.3548 0.3178 -0.3807 0.062 Uiso 0.892(5) 1 calc R . P D 1
H4EB H 0.3244 0.4019 -0.3498 0.062 Uiso 0.892(5) 1 calc R . P D 1
C5E C 0.4857(6) 0.3848(5) -0.4498(5) 0.048(2) Uani 0.892(5) 1 d D U P D 1
H5EA H 0.4444 0.4290 -0.4557 0.058 Uiso 0.892(5) 1 calc R . P D 1
H5EB H 0.4882 0.3439 -0.4804 0.058 Uiso 0.892(5) 1 calc R . P D 1
C6E C 0.5751(6) 0.4036(4) -0.4716(5) 0.0494(19) Uani 0.892(5) 1 d D U P D 1
H6EA H 0.5965 0.4221 -0.5214 0.059 Uiso 0.892(5) 1 calc R . P D 1
H6EB H 0.5735 0.4430 -0.4400 0.059 Uiso 0.892(5) 1 calc R . P D 1
C7E C 0.7199(5) 0.3510(5) -0.4802(4) 0.0503(19) Uani 0.892(5) 1 d D U P D 1
H7EA H 0.7178 0.3812 -0.4410 0.060 Uiso 0.892(5) 1 calc R . P D 1
H7EB H 0.7425 0.3790 -0.5254 0.060 Uiso 0.892(5) 1 calc R . P D 1
C8E C 0.7800(6) 0.2760(5) -0.4858(4) 0.0473(19) Uani 0.892(5) 1 d D U P D 1
H8EA H 0.7793 0.2451 -0.5234 0.057 Uiso 0.892(5) 1 calc R . P D 1
H8EB H 0.8418 0.2836 -0.4991 0.057 Uiso 0.892(5) 1 calc R . P D 1
C9E C 0.7998(5) 0.1647(5) -0.4262(5) 0.049(2) Uani 0.892(5) 1 d D U P D 1
H9EA H 0.8637 0.1669 -0.4425 0.059 Uiso 0.892(5) 1 calc R . P D 1
H9EB H 0.7923 0.1368 -0.4625 0.059 Uiso 0.892(5) 1 calc R . P D 1
C10E C 0.7690(6) 0.1252(5) -0.3565(5) 0.055(2) Uani 0.892(5) 1 d D U P D 1
H10G H 0.8097 0.0770 -0.3596 0.066 Uiso 0.892(5) 1 calc R . P D 1
H10H H 0.7691 0.1561 -0.3186 0.066 Uiso 0.892(5) 1 calc R . P D 1
C11E C 0.6525(6) 0.0717(5) -0.2755(5) 0.049(2) Uani 0.892(5) 1 d D U P D 1
H11G H 0.6576 0.0978 -0.2370 0.059 Uiso 0.892(5) 1 calc R . P D 1
H11H H 0.6894 0.0212 -0.2818 0.059 Uiso 0.892(5) 1 calc R . P D 1
C12E C 0.5579(6) 0.0654(4) -0.2561(4) 0.0494(19) Uani 0.892(5) 1 d D U P D 1
H12G H 0.5531 0.0392 -0.2947 0.059 Uiso 0.892(5) 1 calc R . P D 1
H12H H 0.5366 0.0357 -0.2118 0.059 Uiso 0.892(5) 1 calc R . P D 1
F1D F 0.438(3) 0.328(2) 0.3939(19) 0.061(8) Uani 0.36(3) 1 d . U P A 2
F1F F 0.5709(14) 0.1924(9) -0.0434(10) 0.060(6) Uani 0.242(10) 1 d . U P B 2
F2D F 0.4051(14) 0.4481(13) 0.3519(13) 0.064(5) Uani 0.36(3) 1 d . U P A 2
F2F F 0.6920(16) 0.1400(15) -0.1453(16) 0.073(6) Uani 0.242(10) 1 d . U P B 2
F3D F 0.500(3) 0.418(2) 0.401(2) 0.067(9) Uani 0.36(3) 1 d . U P A 2
F3F F 0.556(3) 0.0999(18) -0.102(2) 0.023(6) Uani 0.242(10) 1 d . U P B 2
F4D F 0.3613(17) 0.4255(15) 0.4708(9) 0.061(6) Uani 0.36(3) 1 d . U P A 2
F4F F 0.652(3) 0.071(2) -0.040(2) 0.071(12) Uani 0.242(10) 1 d . U P B 2
O1D O 0.697(2) 0.3766(18) 0.2610(16) 0.045(6) Uani 0.149(6) 1 d D U P C 2
O1F O 0.579(2) 0.1199(19) -0.2694(18) 0.033(7) Uani 0.108(5) 1 d D U P D 2
O2D O 0.843(3) 0.2757(19) 0.265(2) 0.056(7) Uani 0.149(6) 1 d D U P C 2
O2F O 0.413(3) 0.202(2) -0.249(2) 0.047(8) Uani 0.108(5) 1 d D U P D 2
O3D O 0.909(2) 0.153(2) 0.175(2) 0.063(8) Uani 0.149(6) 1 d D U P C 2
O3F O 0.403(3) 0.340(2) -0.317(2) 0.045(8) Uani 0.108(5) 1 d D U P D 2
O4D O 0.865(2) 0.1514(15) 0.0656(17) 0.053(7) Uani 0.149(6) 1 d D U P C 2
O4F O 0.552(3) 0.356(2) -0.444(2) 0.047(8) Uani 0.108(5) 1 d D U P D 2
O5D O 0.709(3) 0.234(2) 0.0745(15) 0.053(7) Uani 0.149(6) 1 d D U P C 2
O5F O 0.725(3) 0.284(2) -0.4560(19) 0.036(7) Uani 0.108(5) 1 d D U P D 2
O6D O 0.653(3) 0.370(2) 0.146(2) 0.061(9) Uani 0.149(6) 1 d D U P C 2
O6F O 0.734(2) 0.1451(18) -0.3888(18) 0.030(7) Uani 0.108(5) 1 d D U P D 2
C1D C 0.745(3) 0.397(3) 0.299(3) 0.061(10) Uani 0.149(6) 1 d D U P C 2
H1DA H 0.7073 0.3944 0.3509 0.073 Uiso 0.149(6) 1 calc R . P C 2
H1DB H 0.7526 0.4492 0.2877 0.073 Uiso 0.149(6) 1 calc R . P C 2
C1F C 0.500(3) 0.091(3) -0.235(3) 0.033(8) Uani 0.108(5) 1 d D U P D 2
H1FA H 0.5074 0.0522 -0.2008 0.039 Uiso 0.108(5) 1 calc R . P D 2
H1FB H 0.4880 0.0667 -0.2714 0.039 Uiso 0.108(5) 1 calc R . P D 2
C2D C 0.833(4) 0.350(3) 0.285(5) 0.047(10) Uani 0.149(6) 1 d D U P C 2
H2DA H 0.8789 0.3744 0.2472 0.056 Uiso 0.149(6) 1 calc R . P C 2
H2DB H 0.8447 0.3499 0.3292 0.056 Uiso 0.149(6) 1 calc R . P C 2
C2F C 0.420(4) 0.149(3) -0.196(3) 0.043(11) Uani 0.108(5) 1 d D U P D 2
H2FA H 0.3654 0.1266 -0.1737 0.052 Uiso 0.108(5) 1 calc R . P D 2
H2FB H 0.4283 0.1737 -0.1580 0.052 Uiso 0.108(5) 1 calc R . P D 2
C3D C 0.888(4) 0.209(3) 0.284(3) 0.071(10) Uani 0.149(6) 1 d D U P C 2
H3DA H 0.8435 0.1816 0.3188 0.085 Uiso 0.149(6) 1 calc R . P C 2
H3DB H 0.9240 0.2232 0.3081 0.085 Uiso 0.149(6) 1 calc R . P C 2
C3F C 0.342(4) 0.262(4) -0.220(3) 0.052(11) Uani 0.108(5) 1 d D U P D 2
H3FA H 0.3559 0.2930 -0.1893 0.063 Uiso 0.108(5) 1 calc R . P D 2
H3FB H 0.2873 0.2421 -0.1893 0.063 Uiso 0.108(5) 1 calc R . P D 2
C4D C 0.948(7) 0.158(7) 0.224(6) 0.065(13) Uani 0.149(6) 1 d D U P C 2
H4DA H 1.0053 0.1758 0.1985 0.077 Uiso 0.149(6) 1 calc R . P C 2
H4DB H 0.9611 0.1071 0.2426 0.077 Uiso 0.149(6) 1 calc R . P C 2
C4F C 0.326(4) 0.309(5) -0.277(5) 0.039(11) Uani 0.108(5) 1 d D U P D 2
H4FA H 0.3128 0.2786 -0.3089 0.047 Uiso 0.108(5) 1 calc R . P D 2
H4FB H 0.2739 0.3499 -0.2563 0.047 Uiso 0.108(5) 1 calc R . P D 2
C5D C 0.966(4) 0.119(3) 0.106(2) 0.062(11) Uani 0.149(6) 1 d D U P C 2
H5DA H 1.0076 0.0771 0.1152 0.074 Uiso 0.149(6) 1 calc R . P C 2
H5DB H 1.0012 0.1563 0.0778 0.074 Uiso 0.149(6) 1 calc R . P C 2
C5F C 0.396(5) 0.375(4) -0.379(3) 0.055(11) Uani 0.108(5) 1 d D U P D 2
H5FA H 0.3419 0.4149 -0.3643 0.066 Uiso 0.108(5) 1 calc R . P D 2
H5FB H 0.3868 0.3380 -0.4076 0.066 Uiso 0.108(5) 1 calc R . P D 2
C6D C 0.930(4) 0.088(2) 0.059(3) 0.050(11) Uani 0.149(6) 1 d D U P C 2
H6DA H 0.9747 0.0786 0.0098 0.060 Uiso 0.149(6) 1 calc R . P C 2
H6DB H 0.9045 0.0423 0.0792 0.060 Uiso 0.149(6) 1 calc R . P C 2
C6F C 0.474(3) 0.410(4) -0.427(4) 0.047(11) Uani 0.108(5) 1 d D U P D 2
H6FA H 0.4663 0.4284 -0.4716 0.057 Uiso 0.108(5) 1 calc R . P D 2
H6FB H 0.4781 0.4534 -0.4028 0.057 Uiso 0.108(5) 1 calc R . P D 2
C7D C 0.817(3) 0.130(3) 0.029(2) 0.050(9) Uani 0.149(6) 1 d D U P C 2
H7DA H 0.7775 0.0958 0.0592 0.060 Uiso 0.149(6) 1 calc R . P C 2
H7DB H 0.8596 0.1025 -0.0153 0.060 Uiso 0.149(6) 1 calc R . P C 2
C7F C 0.627(3) 0.387(3) -0.487(3) 0.050(11) Uani 0.108(5) 1 d D U P D 2
H7FA H 0.6374 0.4243 -0.4590 0.060 Uiso 0.108(5) 1 calc R . P D 2
H7FB H 0.6188 0.4132 -0.5286 0.060 Uiso 0.108(5) 1 calc R . P D 2
C8D C 0.763(3) 0.196(3) 0.0093(19) 0.052(9) Uani 0.149(6) 1 d D U P C 2
H8DA H 0.8013 0.2284 -0.0250 0.063 Uiso 0.149(6) 1 calc R . P C 2
H8DB H 0.7257 0.1791 -0.0124 0.063 Uiso 0.149(6) 1 calc R . P C 2
C8F C 0.705(4) 0.323(4) -0.511(3) 0.050(10) Uani 0.108(5) 1 d D U P D 2
H8FA H 0.6924 0.2873 -0.5384 0.060 Uiso 0.108(5) 1 calc R . P D 2
H8FB H 0.7582 0.3432 -0.5446 0.060 Uiso 0.108(5) 1 calc R . P D 2
C9D C 0.652(3) 0.292(3) 0.057(3) 0.051(9) Uani 0.149(6) 1 d D U P C 2
H9DA H 0.6113 0.2707 0.0424 0.061 Uiso 0.149(6) 1 calc R . P C 2
H9DB H 0.6882 0.3204 0.0154 0.061 Uiso 0.149(6) 1 calc R . P C 2
C9F C 0.805(3) 0.231(3) -0.479(2) 0.032(8) Uani 0.108(5) 1 d D U P D 2
H9FA H 0.8575 0.2557 -0.4987 0.038 Uiso 0.108(5) 1 calc R . P D 2
H9FB H 0.8070 0.1972 -0.5158 0.038 Uiso 0.108(5) 1 calc R . P D 2
C10D C 0.598(4) 0.345(3) 0.118(3) 0.066(11) Uani 0.149(6) 1 d D U P C 2
H10I H 0.5657 0.3891 0.1022 0.079 Uiso 0.149(6) 1 calc R . P C 2
H10J H 0.5537 0.3199 0.1564 0.079 Uiso 0.149(6) 1 calc R . P C 2
C10F C 0.803(4) 0.187(4) -0.413(3) 0.033(10) Uani 0.108(5) 1 d D U P D 2
H10K H 0.8605 0.1531 -0.4245 0.040 Uiso 0.108(5) 1 calc R . P D 2
H10L H 0.7945 0.2221 -0.3753 0.040 Uiso 0.108(5) 1 calc R . P D 2
C11D C 0.598(3) 0.420(2) 0.203(2) 0.052(9) Uani 0.149(6) 1 d D U P C 2
H11I H 0.5517 0.3952 0.2398 0.062 Uiso 0.149(6) 1 calc R . P C 2
H11J H 0.5690 0.4646 0.1855 0.062 Uiso 0.149(6) 1 calc R . P C 2
C11F C 0.737(4) 0.096(3) -0.332(3) 0.038(10) Uani 0.108(5) 1 d D U P D 2
H11K H 0.7414 0.1236 -0.2946 0.045 Uiso 0.108(5) 1 calc R . P D 2
H11L H 0.7893 0.0556 -0.3506 0.045 Uiso 0.108(5) 1 calc R . P D 2
C12D C 0.659(4) 0.441(3) 0.234(4) 0.052(12) Uani 0.149(6) 1 d D U P C 2
H12I H 0.7060 0.4642 0.1958 0.063 Uiso 0.149(6) 1 calc R . P C 2
H12J H 0.6244 0.4786 0.2723 0.063 Uiso 0.149(6) 1 calc R . P C 2
C12F C 0.654(3) 0.062(3) -0.301(5) 0.054(12) Uani 0.108(5) 1 d D U P D 2
H12K H 0.6463 0.0364 -0.3393 0.065 Uiso 0.108(5) 1 calc R . P D 2
H12L H 0.6576 0.0240 -0.2648 0.065 Uiso 0.108(5) 1 calc R . P D 2
B1F B 0.618(2) 0.123(2) -0.085(2) 0.025(9) Uani 0.242(10) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1A B1A 1.376(8) . ?
F2A B1A 1.364(8) . ?
F3A B1A 1.392(8) . ?
F4A B1A 1.389(8) . ?
F1B B1B 1.378(7) . ?
F2B B1B 1.394(8) . ?
F3B B1B 1.397(8) . ?
F4B B1B 1.401(7) . ?
O1A C1A 1.436(8) . ?
O1A C12A 1.420(9) . ?
O2A C2A 1.417(9) . ?
O2A C3A 1.418(9) . ?
O3A C4A 1.424(9) . ?
O3A C5A 1.431(9) . ?
O4A C6A 1.433(8) . ?
O4A C7A 1.425(8) . ?
O5A C8A 1.424(7) . ?
O5A C9A 1.425(9) . ?
O6A C10A 1.407(9) . ?
O6A C11A 1.429(8) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.484(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.452(12) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.490(11) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.484(10) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.474(11) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.491(11) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
O1B C1B 1.425(8) . ?
O1B C12B 1.422(8) . ?
O2B C2B 1.431(8) . ?
O2B C3B 1.419(8) . ?
O3B C4B 1.431(8) . ?
O3B C5B 1.438(8) . ?
O4B C6B 1.431(7) . ?
O4B C7B 1.423(7) . ?
O5B C8B 1.422(8) . ?
O5B C9B 1.418(8) . ?
O6B C10B 1.421(8) . ?
O6B C11B 1.432(8) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.473(10) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.471(10) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.475(10) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.501(9) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.504(10) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.508(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
O7AE H7AC 1.0213 . ?
O7AE H7AD 0.8509 . ?
O7BC H7BC 0.9398 . ?
O7BC H7BD 0.9412 . ?
N1A H1AC 0.9100 . ?
N1A H1AD 0.9100 . ?
N1A H1AE 0.9100 . ?
N1A C13A 1.467(6) . ?
N2A N3A 1.245(7) . ?
N2A C16A 1.444(7) . ?
N3A C19A 1.434(7) . ?
C13A C14A 1.385(8) . ?
C13A C18A 1.377(7) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.400(8) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.379(8) . ?
C16A C17A 1.386(8) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.408(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.400(8) . ?
C19A C24A 1.384(9) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.378(8) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.377(9) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.404(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.370(9) . ?
C24A H24A 0.9500 . ?
N1B H1BC 0.9100 . ?
N1B H1BD 0.9100 . ?
N1B H1BE 0.9100 . ?
N1B C13B 1.471(6) . ?
N2B N3B 1.249(6) . ?
N2B C16B 1.432(7) . ?
N3B C19B 1.443(7) . ?
C13B C14B 1.393(7) . ?
C13B C18B 1.374(8) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.403(7) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.381(8) . ?
C16B C17B 1.390(8) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.399(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.389(8) . ?
C19B C24B 1.387(8) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.391(8) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.380(9) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.371(9) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.388(8) . ?
C24B H24B 0.9500 . ?
N1C H1CC 0.9100 . ?
N1C H1CD 0.9100 . ?
N1C H1CE 0.9100 . ?
N1C C13C 1.479(7) . ?
N2C N3C 1.251(7) . ?
N2C C16C 1.437(7) . ?
N3C C19C 1.440(7) . ?
C13C C14C 1.390(8) . ?
C13C C18C 1.374(8) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.391(8) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.395(8) . ?
C16C C17C 1.393(8) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.395(8) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.386(8) . ?
C19C C24C 1.380(9) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.390(9) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.376(10) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.372(10) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.396(9) . ?
C24C H24C 0.9500 . ?
N1E H1EC 0.9100 . ?
N1E H1ED 0.9100 . ?
N1E H1EE 0.9100 . ?
N1E C13E 1.471(7) . ?
N2E N3E 1.257(7) . ?
N2E C16E 1.436(7) . ?
N3E C19E 1.451(7) . ?
C13E C14E 1.389(8) . ?
C13E C18E 1.376(8) . ?
C14E H14E 0.9500 . ?
C14E C15E 1.392(8) . ?
C15E H15E 0.9500 . ?
C15E C16E 1.380(8) . ?
C16E C17E 1.386(8) . ?
C17E H17E 0.9500 . ?
C17E C18E 1.392(8) . ?
C18E H18E 0.9500 . ?
C19E C20E 1.373(8) . ?
C19E C24E 1.384(9) . ?
C20E H20E 0.9500 . ?
C20E C21E 1.396(8) . ?
C21E H21E 0.9500 . ?
C21E C22E 1.360(10) . ?
C22E H22E 0.9500 . ?
C22E C23E 1.382(10) . ?
C23E H23E 0.9500 . ?
C23E C24E 1.400(9) . ?
C24E H24E 0.9500 . ?
B1C F1C 1.33(2) . ?
B1C F2C 1.438(13) . ?
B1C F3C 1.42(2) . ?
B1C F4C 1.369(14) . ?
B1C F1D 1.37(4) . ?
B1C F2D 1.316(15) . ?
B1C F3D 1.31(4) . ?
B1C F4D 1.473(16) . ?
F1E B1E 1.403(14) . ?
F2E B1E 1.349(17) . ?
F3E B1E 1.41(2) . ?
F4E B1E 1.378(17) . ?
O1C C1C 1.389(15) . ?
O1C C12C 1.427(10) . ?
O2C C2C 1.435(11) . ?
O2C C3C 1.398(16) . ?
O3C C4C 1.413(10) . ?
O3C C5C 1.414(12) . ?
O4C C6C 1.431(10) . ?
O4C C7C 1.406(10) . ?
O5C C8C 1.436(10) . ?
O5C C9C 1.415(11) . ?
O6C C10C 1.425(11) . ?
O6C C11C 1.411(14) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.490(16) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.518(17) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.490(14) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.489(13) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.515(14) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C11C C12C 1.489(14) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
O1E C1E 1.418(10) . ?
O1E C12E 1.436(9) . ?
O2E C2E 1.439(9) . ?
O2E C3E 1.425(11) . ?
O3E C4E 1.437(9) . ?
O3E C5E 1.438(9) . ?
O4E C6E 1.433(9) . ?
O4E C7E 1.434(9) . ?
O5E C8E 1.416(9) . ?
O5E C9E 1.422(9) . ?
O6E C10E 1.412(10) . ?
O6E C11E 1.403(9) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C2E 1.498(12) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.508(14) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.476(12) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C7E C8E 1.515(12) . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
C9E H9EA 0.9900 . ?
C9E H9EB 0.9900 . ?
C9E C10E 1.489(13) . ?
C10E H10G 0.9900 . ?
C10E H10H 0.9900 . ?
C11E H11G 0.9900 . ?
C11E H11H 0.9900 . ?
C11E C12E 1.489(12) . ?
C12E H12G 0.9900 . ?
C12E H12H 0.9900 . ?
F1F B1F 1.48(4) . ?
F2F B1F 1.42(5) . ?
F3F B1F 1.37(5) . ?
F4F B1F 1.45(6) . ?
O1D C1D 1.42(3) . ?
O1D C12D 1.43(3) . ?
O1F C1F 1.41(3) . ?
O1F C12F 1.43(3) . ?
O2D C2D 1.41(3) . ?
O2D C3D 1.42(3) . ?
O2F C2F 1.42(3) . ?
O2F C3F 1.42(3) . ?
O3D C4D 1.42(3) . ?
O3D C5D 1.44(3) . ?
O3F C4F 1.42(3) . ?
O3F C5F 1.43(3) . ?
O4D C6D 1.41(3) . ?
O4D C7D 1.41(3) . ?
O4F C6F 1.42(3) . ?
O4F C7F 1.41(3) . ?
O5D C8D 1.41(3) . ?
O5D C9D 1.41(3) . ?
O5F C8F 1.42(3) . ?
O5F C9F 1.42(3) . ?
O6D C10D 1.41(3) . ?
O6D C11D 1.41(3) . ?
O6F C10F 1.40(3) . ?
O6F C11F 1.42(3) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.48(3) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C2F 1.51(3) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.49(3) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.49(3) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.50(3) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C6F 1.50(3) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C7D C8D 1.49(3) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C7F C8F 1.51(3) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C9D C10D 1.50(3) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C9F C10F 1.50(3) . ?
C10D H10I 0.9900 . ?
C10D H10J 0.9900 . ?
C10F H10K 0.9900 . ?
C10F H10L 0.9900 . ?
C11D H11I 0.9900 . ?
C11D H11J 0.9900 . ?
C11D C12D 1.50(3) . ?
C11F H11K 0.9900 . ?
C11F H11L 0.9900 . ?
C11F C12F 1.50(3) . ?
C12D H12I 0.9900 . ?
C12D H12J 0.9900 . ?
C12F H12K 0.9900 . ?
C12F H12L 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1A B1A F3A 109.6(6) . . ?
F1A B1A F4A 107.7(5) . . ?
F2A B1A F1A 111.2(6) . . ?
F2A B1A F3A 108.8(5) . . ?
F2A B1A F4A 110.3(5) . . ?
F4A B1A F3A 109.2(6) . . ?
F1B B1B F2B 110.7(5) . . ?
F1B B1B F3B 108.5(5) . . ?
F1B B1B F4B 110.2(5) . . ?
F2B B1B F3B 110.4(5) . . ?
F2B B1B F4B 109.3(5) . . ?
F3B B1B F4B 107.7(5) . . ?
C12A O1A C1A 111.9(5) . . ?
C2A O2A C3A 111.8(5) . . ?
C4A O3A C5A 113.2(5) . . ?
C7A O4A C6A 112.4(5) . . ?
C8A O5A C9A 111.7(5) . . ?
C10A O6A C11A 113.6(5) . . ?
O1A C1A H1AA 110.0 . . ?
O1A C1A H1AB 110.0 . . ?
O1A C1A C2A 108.5(5) . . ?
H1AA C1A H1AB 108.4 . . ?
C2A C1A H1AA 110.0 . . ?
C2A C1A H1AB 110.0 . . ?
O2A C2A C1A 109.8(5) . . ?
O2A C2A H2AA 109.7 . . ?
O2A C2A H2AB 109.7 . . ?
C1A C2A H2AA 109.7 . . ?
C1A C2A H2AB 109.7 . . ?
H2AA C2A H2AB 108.2 . . ?
O2A C3A H3AA 109.8 . . ?
O2A C3A H3AB 109.8 . . ?
O2A C3A C4A 109.5(5) . . ?
H3AA C3A H3AB 108.2 . . ?
C4A C3A H3AA 109.8 . . ?
C4A C3A H3AB 109.8 . . ?
O3A C4A C3A 111.2(6) . . ?
O3A C4A H4AA 109.4 . . ?
O3A C4A H4AB 109.4 . . ?
C3A C4A H4AA 109.4 . . ?
C3A C4A H4AB 109.4 . . ?
H4AA C4A H4AB 108.0 . . ?
O3A C5A H5AA 109.5 . . ?
O3A C5A H5AB 109.5 . . ?
O3A C5A C6A 110.9(6) . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
O4A C6A C5A 107.3(5) . . ?
O4A C6A H6AA 110.2 . . ?
O4A C6A H6AB 110.2 . . ?
C5A C6A H6AA 110.2 . . ?
C5A C6A H6AB 110.2 . . ?
H6AA C6A H6AB 108.5 . . ?
O4A C7A H7AA 110.0 . . ?
O4A C7A H7AB 110.0 . . ?
O4A C7A C8A 108.5(5) . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A H7AA 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
O5A C8A C7A 108.9(5) . . ?
O5A C8A H8AA 109.9 . . ?
O5A C8A H8AB 109.9 . . ?
C7A C8A H8AA 109.9 . . ?
C7A C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
O5A C9A H9AA 109.8 . . ?
O5A C9A H9AB 109.8 . . ?
O5A C9A C10A 109.5(6) . . ?
H9AA C9A H9AB 108.2 . . ?
C10A C9A H9AA 109.8 . . ?
C10A C9A H9AB 109.8 . . ?
O6A C10A C9A 108.9(6) . . ?
O6A C10A H10A 109.9 . . ?
O6A C10A H10B 109.9 . . ?
C9A C10A H10A 109.9 . . ?
C9A C10A H10B 109.9 . . ?
H10A C10A H10B 108.3 . . ?
O6A C11A H11A 109.9 . . ?
O6A C11A H11B 109.9 . . ?
O6A C11A C12A 108.9(5) . . ?
H11A C11A H11B 108.3 . . ?
C12A C11A H11A 109.9 . . ?
C12A C11A H11B 109.9 . . ?
O1A C12A C11A 107.9(5) . . ?
O1A C12A H12A 110.1 . . ?
O1A C12A H12B 110.1 . . ?
C11A C12A H12A 110.1 . . ?
C11A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
C12B O1B C1B 113.2(5) . . ?
C3B O2B C2B 113.1(5) . . ?
C4B O3B C5B 111.9(5) . . ?
C7B O4B C6B 112.6(5) . . ?
C9B O5B C8B 111.7(5) . . ?
C10B O6B C11B 112.3(5) . . ?
O1B C1B H1BA 109.7 . . ?
O1B C1B H1BB 109.7 . . ?
O1B C1B C2B 109.8(5) . . ?
H1BA C1B H1BB 108.2 . . ?
C2B C1B H1BA 109.7 . . ?
C2B C1B H1BB 109.7 . . ?
O2B C2B C1B 109.2(5) . . ?
O2B C2B H2BA 109.8 . . ?
O2B C2B H2BB 109.8 . . ?
C1B C2B H2BA 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.3 . . ?
O2B C3B H3BA 109.6 . . ?
O2B C3B H3BB 109.6 . . ?
O2B C3B C4B 110.1(5) . . ?
H3BA C3B H3BB 108.2 . . ?
C4B C3B H3BA 109.6 . . ?
C4B C3B H3BB 109.6 . . ?
O3B C4B C3B 109.6(5) . . ?
O3B C4B H4BA 109.7 . . ?
O3B C4B H4BB 109.7 . . ?
C3B C4B H4BA 109.7 . . ?
C3B C4B H4BB 109.7 . . ?
H4BA C4B H4BB 108.2 . . ?
O3B C5B H5BA 109.6 . . ?
O3B C5B H5BB 109.6 . . ?
O3B C5B C6B 110.2(5) . . ?
H5BA C5B H5BB 108.1 . . ?
C6B C5B H5BA 109.6 . . ?
C6B C5B H5BB 109.6 . . ?
O4B C6B C5B 108.2(5) . . ?
O4B C6B H6BA 110.1 . . ?
O4B C6B H6BB 110.1 . . ?
C5B C6B H6BA 110.1 . . ?
C5B C6B H6BB 110.1 . . ?
H6BA C6B H6BB 108.4 . . ?
O4B C7B H7BA 110.0 . . ?
O4B C7B H7BB 110.0 . . ?
O4B C7B C8B 108.5(5) . . ?
H7BA C7B H7BB 108.4 . . ?
C8B C7B H7BA 110.0 . . ?
C8B C7B H7BB 110.0 . . ?
O5B C8B C7B 109.0(5) . . ?
O5B C8B H8BA 109.9 . . ?
O5B C8B H8BB 109.9 . . ?
C7B C8B H8BA 109.9 . . ?
C7B C8B H8BB 109.9 . . ?
H8BA C8B H8BB 108.3 . . ?
O5B C9B H9BA 109.7 . . ?
O5B C9B H9BB 109.7 . . ?
O5B C9B C10B 109.9(5) . . ?
H9BA C9B H9BB 108.2 . . ?
C10B C9B H9BA 109.7 . . ?
C10B C9B H9BB 109.7 . . ?
O6B C10B C9B 107.6(5) . . ?
O6B C10B H10C 110.2 . . ?
O6B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
O6B C11B H11C 110.1 . . ?
O6B C11B H11D 110.1 . . ?
O6B C11B C12B 108.0(5) . . ?
H11C C11B H11D 108.4 . . ?
C12B C11B H11C 110.1 . . ?
C12B C11B H11D 110.1 . . ?
O1B C12B C11B 108.0(5) . . ?
O1B C12B H12C 110.1 . . ?
O1B C12B H12D 110.1 . . ?
C11B C12B H12C 110.1 . . ?
C11B C12B H12D 110.1 . . ?
H12C C12B H12D 108.4 . . ?
H7AC O7AE H7AD 84.9 . . ?
H7BC O7BC H7BD 106.4 . . ?
H1AC N1A H1AD 109.5 . . ?
H1AC N1A H1AE 109.5 . . ?
H1AD N1A H1AE 109.5 . . ?
C13A N1A H1AC 109.5 . . ?
C13A N1A H1AD 109.5 . . ?
C13A N1A H1AE 109.5 . . ?
N3A N2A C16A 113.4(5) . . ?
N2A N3A C19A 114.3(5) . . ?
C14A C13A N1A 117.9(5) . . ?
C18A C13A N1A 120.1(5) . . ?
C18A C13A C14A 122.0(5) . . ?
C13A C14A H14A 120.6 . . ?
C13A C14A C15A 118.8(5) . . ?
C15A C14A H14A 120.6 . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A C14A 119.8(5) . . ?
C16A C15A H15A 120.1 . . ?
C15A C16A N2A 124.9(5) . . ?
C15A C16A C17A 121.1(5) . . ?
C17A C16A N2A 114.0(5) . . ?
C16A C17A H17A 120.3 . . ?
C16A C17A C18A 119.5(5) . . ?
C18A C17A H17A 120.3 . . ?
C13A C18A C17A 118.8(5) . . ?
C13A C18A H18A 120.6 . . ?
C17A C18A H18A 120.6 . . ?
C20A C19A N3A 114.3(5) . . ?
C24A C19A N3A 125.8(5) . . ?
C24A C19A C20A 120.0(5) . . ?
C19A C20A H20A 120.3 . . ?
C21A C20A C19A 119.4(6) . . ?
C21A C20A H20A 120.3 . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A C20A 120.8(6) . . ?
C22A C21A H21A 119.6 . . ?
C21A C22A H22A 120.3 . . ?
C21A C22A C23A 119.4(6) . . ?
C23A C22A H22A 120.3 . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A C22A 120.2(6) . . ?
C24A C23A H23A 119.9 . . ?
C19A C24A H24A 119.9 . . ?
C23A C24A C19A 120.2(6) . . ?
C23A C24A H24A 119.9 . . ?
H1BC N1B H1BD 109.5 . . ?
H1BC N1B H1BE 109.5 . . ?
H1BD N1B H1BE 109.5 . . ?
C13B N1B H1BC 109.5 . . ?
C13B N1B H1BD 109.5 . . ?
C13B N1B H1BE 109.5 . . ?
N3B N2B C16B 113.6(4) . . ?
N2B N3B C19B 113.4(4) . . ?
C14B C13B N1B 117.5(5) . . ?
C18B C13B N1B 120.4(5) . . ?
C18B C13B C14B 122.1(5) . . ?
C13B C14B H14B 120.8 . . ?
C13B C14B C15B 118.4(5) . . ?
C15B C14B H14B 120.8 . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B C14B 119.8(5) . . ?
C16B C15B H15B 120.1 . . ?
C15B C16B N2B 124.6(5) . . ?
C15B C16B C17B 121.0(5) . . ?
C17B C16B N2B 114.4(5) . . ?
C16B C17B H17B 120.3 . . ?
C16B C17B C18B 119.5(5) . . ?
C18B C17B H17B 120.3 . . ?
C13B C18B C17B 119.2(5) . . ?
C13B C18B H18B 120.4 . . ?
C17B C18B H18B 120.4 . . ?
C20B C19B N3B 115.5(5) . . ?
C24B C19B N3B 124.0(5) . . ?
C24B C19B C20B 120.6(5) . . ?
C19B C20B H20B 120.3 . . ?
C19B C20B C21B 119.4(5) . . ?
C21B C20B H20B 120.3 . . ?
C20B C21B H21B 120.3 . . ?
C22B C21B C20B 119.4(6) . . ?
C22B C21B H21B 120.3 . . ?
C21B C22B H22B 119.3 . . ?
C23B C22B C21B 121.4(6) . . ?
C23B C22B H22B 119.3 . . ?
C22B C23B H23B 120.2 . . ?
C22B C23B C24B 119.6(6) . . ?
C24B C23B H23B 120.2 . . ?
C19B C24B C23B 119.6(6) . . ?
C19B C24B H24B 120.2 . . ?
C23B C24B H24B 120.2 . . ?
H1CC N1C H1CD 109.5 . . ?
H1CC N1C H1CE 109.5 . . ?
H1CD N1C H1CE 109.5 . . ?
C13C N1C H1CC 109.5 . . ?
C13C N1C H1CD 109.5 . . ?
C13C N1C H1CE 109.5 . . ?
N3C N2C C16C 113.8(5) . . ?
N2C N3C C19C 113.1(5) . . ?
C14C C13C N1C 118.6(5) . . ?
C18C C13C N1C 119.0(5) . . ?
C18C C13C C14C 122.4(5) . . ?
C13C C14C H14C 120.6 . . ?
C13C C14C C15C 118.8(5) . . ?
C15C C14C H14C 120.6 . . ?
C14C C15C H15C 120.1 . . ?
C14C C15C C16C 119.8(5) . . ?
C16C C15C H15C 120.1 . . ?
C15C C16C N2C 124.5(5) . . ?
C17C C16C N2C 115.2(5) . . ?
C17C C16C C15C 120.3(5) . . ?
C16C C17C H17C 119.9 . . ?
C16C C17C C18C 120.1(5) . . ?
C18C C17C H17C 119.9 . . ?
C13C C18C C17C 118.6(5) . . ?
C13C C18C H18C 120.7 . . ?
C17C C18C H18C 120.7 . . ?
C20C C19C N3C 115.3(5) . . ?
C24C C19C N3C 123.8(5) . . ?
C24C C19C C20C 120.9(5) . . ?
C19C C20C H20C 120.3 . . ?
C19C C20C C21C 119.5(6) . . ?
C21C C20C H20C 120.3 . . ?
C20C C21C H21C 120.1 . . ?
C22C C21C C20C 119.9(6) . . ?
C22C C21C H21C 120.1 . . ?
C21C C22C H22C 119.8 . . ?
C23C C22C C21C 120.4(6) . . ?
C23C C22C H22C 119.8 . . ?
C22C C23C H23C 119.7 . . ?
C22C C23C C24C 120.6(6) . . ?
C24C C23C H23C 119.7 . . ?
C19C C24C C23C 118.7(6) . . ?
C19C C24C H24C 120.6 . . ?
C23C C24C H24C 120.6 . . ?
H1EC N1E H1ED 109.5 . . ?
H1EC N1E H1EE 109.5 . . ?
H1ED N1E H1EE 109.5 . . ?
C13E N1E H1EC 109.5 . . ?
C13E N1E H1ED 109.5 . . ?
C13E N1E H1EE 109.5 . . ?
N3E N2E C16E 113.4(5) . . ?
N2E N3E C19E 113.5(5) . . ?
C14E C13E N1E 118.9(5) . . ?
C18E C13E N1E 119.3(5) . . ?
C18E C13E C14E 121.7(5) . . ?
C13E C14E H14E 120.5 . . ?
C13E C14E C15E 119.1(5) . . ?
C15E C14E H14E 120.5 . . ?
C14E C15E H15E 120.2 . . ?
C16E C15E C14E 119.6(5) . . ?
C16E C15E H15E 120.2 . . ?
C15E C16E N2E 124.4(5) . . ?
C15E C16E C17E 120.8(5) . . ?
C17E C16E N2E 114.7(5) . . ?
C16E C17E H17E 120.0 . . ?
C16E C17E C18E 120.0(5) . . ?
C18E C17E H17E 120.0 . . ?
C13E C18E C17E 118.8(5) . . ?
C13E C18E H18E 120.6 . . ?
C17E C18E H18E 120.6 . . ?
C20E C19E N3E 116.0(5) . . ?
C20E C19E C24E 120.9(5) . . ?
C24E C19E N3E 123.2(5) . . ?
C19E C20E H20E 120.3 . . ?
C19E C20E C21E 119.5(6) . . ?
C21E C20E H20E 120.3 . . ?
C20E C21E H21E 120.0 . . ?
C22E C21E C20E 120.1(6) . . ?
C22E C21E H21E 120.0 . . ?
C21E C22E H22E 119.5 . . ?
C21E C22E C23E 120.9(6) . . ?
C23E C22E H22E 119.5 . . ?
C22E C23E H23E 120.2 . . ?
C22E C23E C24E 119.5(6) . . ?
C24E C23E H23E 120.2 . . ?
C19E C24E C23E 119.1(6) . . ?
C19E C24E H24E 120.5 . . ?
C23E C24E H24E 120.5 . . ?
F1C B1C F2C 104.0(11) . . ?
F1C B1C F3C 115.9(16) . . ?
F1C B1C F4C 108.2(12) . . ?
F3C B1C F2C 108.1(10) . . ?
F4C B1C F2C 107.4(9) . . ?
F4C B1C F3C 112.6(11) . . ?
F1D B1C F4D 106.4(17) . . ?
F2D B1C F1D 121(2) . . ?
F2D B1C F4D 108.8(12) . . ?
F3D B1C F1D 106(3) . . ?
F3D B1C F2D 111.3(18) . . ?
F3D B1C F4D 102(2) . . ?
F1E B1E F3E 106.7(13) . . ?
F2E B1E F1E 110.9(12) . . ?
F2E B1E F3E 110.2(13) . . ?
F2E B1E F4E 111.5(12) . . ?
F4E B1E F1E 108.1(11) . . ?
F4E B1E F3E 109.3(14) . . ?
C1C O1C C12C 113.6(8) . . ?
C3C O2C C2C 111.9(9) . . ?
C4C O3C C5C 110.2(8) . . ?
C7C O4C C6C 110.3(7) . . ?
C9C O5C C8C 109.0(7) . . ?
C11C O6C C10C 112.8(8) . . ?
O1C C1C H1CA 109.2 . . ?
O1C C1C H1CB 109.2 . . ?
O1C C1C C2C 112.0(10) . . ?
H1CA C1C H1CB 107.9 . . ?
C2C C1C H1CA 109.2 . . ?
C2C C1C H1CB 109.2 . . ?
O2C C2C C1C 109.9(10) . . ?
O2C C2C H2CA 109.7 . . ?
O2C C2C H2CB 109.7 . . ?
C1C C2C H2CA 109.7 . . ?
C1C C2C H2CB 109.7 . . ?
H2CA C2C H2CB 108.2 . . ?
O2C C3C H3CA 110.0 . . ?
O2C C3C H3CB 110.0 . . ?
O2C C3C C4C 108.6(13) . . ?
H3CA C3C H3CB 108.4 . . ?
C4C C3C H3CA 110.0 . . ?
C4C C3C H3CB 110.0 . . ?
O3C C4C C3C 108.6(10) . . ?
O3C C4C H4CA 110.0 . . ?
O3C C4C H4CB 110.0 . . ?
C3C C4C H4CA 110.0 . . ?
C3C C4C H4CB 110.0 . . ?
H4CA C4C H4CB 108.3 . . ?
O3C C5C H5CA 109.8 . . ?
O3C C5C H5CB 109.8 . . ?
O3C C5C C6C 109.5(7) . . ?
H5CA C5C H5CB 108.2 . . ?
C6C C5C H5CA 109.8 . . ?
C6C C5C H5CB 109.8 . . ?
O4C C6C C5C 107.2(7) . . ?
O4C C6C H6CA 110.3 . . ?
O4C C6C H6CB 110.3 . . ?
C5C C6C H6CA 110.3 . . ?
C5C C6C H6CB 110.3 . . ?
H6CA C6C H6CB 108.5 . . ?
O4C C7C H7CA 109.9 . . ?
O4C C7C H7CB 109.9 . . ?
O4C C7C C8C 109.1(7) . . ?
H7CA C7C H7CB 108.3 . . ?
C8C C7C H7CA 109.9 . . ?
C8C C7C H7CB 109.9 . . ?
O5C C8C C7C 108.3(6) . . ?
O5C C8C H8CA 110.0 . . ?
O5C C8C H8CB 110.0 . . ?
C7C C8C H8CA 110.0 . . ?
C7C C8C H8CB 110.0 . . ?
H8CA C8C H8CB 108.4 . . ?
O5C C9C H9CA 109.9 . . ?
O5C C9C H9CB 109.9 . . ?
O5C C9C C10C 109.0(7) . . ?
H9CA C9C H9CB 108.3 . . ?
C10C C9C H9CA 109.9 . . ?
C10C C9C H9CB 109.9 . . ?
O6C C10C C9C 108.8(7) . . ?
O6C C10C H10E 109.9 . . ?
O6C C10C H10F 109.9 . . ?
C9C C10C H10E 109.9 . . ?
C9C C10C H10F 109.9 . . ?
H10E C10C H10F 108.3 . . ?
O6C C11C H11E 109.7 . . ?
O6C C11C H11F 109.7 . . ?
O6C C11C C12C 109.8(8) . . ?
H11E C11C H11F 108.2 . . ?
C12C C11C H11E 109.7 . . ?
C12C C11C H11F 109.7 . . ?
O1C C12C C11C 109.4(8) . . ?
O1C C12C H12E 109.8 . . ?
O1C C12C H12F 109.8 . . ?
C11C C12C H12E 109.8 . . ?
C11C C12C H12F 109.8 . . ?
H12E C12C H12F 108.2 . . ?
C1E O1E C12E 112.9(6) . . ?
C3E O2E C2E 110.9(7) . . ?
C4E O3E C5E 111.3(6) . . ?
C6E O4E C7E 111.2(6) . . ?
C8E O5E C9E 110.0(6) . . ?
C11E O6E C10E 110.5(7) . . ?
O1E C1E H1EA 109.8 . . ?
O1E C1E H1EB 109.8 . . ?
O1E C1E C2E 109.5(7) . . ?
H1EA C1E H1EB 108.2 . . ?
C2E C1E H1EA 109.8 . . ?
C2E C1E H1EB 109.8 . . ?
O2E C2E C1E 108.2(7) . . ?
O2E C2E H2EA 110.1 . . ?
O2E C2E H2EB 110.1 . . ?
C1E C2E H2EA 110.1 . . ?
C1E C2E H2EB 110.1 . . ?
H2EA C2E H2EB 108.4 . . ?
O2E C3E H3EA 110.3 . . ?
O2E C3E H3EB 110.3 . . ?
O2E C3E C4E 107.1(8) . . ?
H3EA C3E H3EB 108.6 . . ?
C4E C3E H3EA 110.3 . . ?
C4E C3E H3EB 110.3 . . ?
O3E C4E C3E 108.5(7) . . ?
O3E C4E H4EA 110.0 . . ?
O3E C4E H4EB 110.0 . . ?
C3E C4E H4EA 110.0 . . ?
C3E C4E H4EB 110.0 . . ?
H4EA C4E H4EB 108.4 . . ?
O3E C5E H5EA 109.8 . . ?
O3E C5E H5EB 109.8 . . ?
O3E C5E C6E 109.3(7) . . ?
H5EA C5E H5EB 108.3 . . ?
C6E C5E H5EA 109.8 . . ?
C6E C5E H5EB 109.8 . . ?
O4E C6E C5E 107.3(6) . . ?
O4E C6E H6EA 110.2 . . ?
O4E C6E H6EB 110.2 . . ?
C5E C6E H6EA 110.2 . . ?
C5E C6E H6EB 110.2 . . ?
H6EA C6E H6EB 108.5 . . ?
O4E C7E H7EA 110.2 . . ?
O4E C7E H7EB 110.2 . . ?
O4E C7E C8E 107.5(6) . . ?
H7EA C7E H7EB 108.5 . . ?
C8E C7E H7EA 110.2 . . ?
C8E C7E H7EB 110.2 . . ?
O5E C8E C7E 109.6(6) . . ?
O5E C8E H8EA 109.7 . . ?
O5E C8E H8EB 109.7 . . ?
C7E C8E H8EA 109.7 . . ?
C7E C8E H8EB 109.7 . . ?
H8EA C8E H8EB 108.2 . . ?
O5E C9E H9EA 109.6 . . ?
O5E C9E H9EB 109.6 . . ?
O5E C9E C10E 110.3(6) . . ?
H9EA C9E H9EB 108.1 . . ?
C10E C9E H9EA 109.6 . . ?
C10E C9E H9EB 109.6 . . ?
O6E C10E C9E 109.0(7) . . ?
O6E C10E H10G 109.9 . . ?
O6E C10E H10H 109.9 . . ?
C9E C10E H10G 109.9 . . ?
C9E C10E H10H 109.9 . . ?
H10G C10E H10H 108.3 . . ?
O6E C11E H11G 110.0 . . ?
O6E C11E H11H 110.0 . . ?
O6E C11E C12E 108.7(6) . . ?
H11G C11E H11H 108.3 . . ?
C12E C11E H11G 110.0 . . ?
C12E C11E H11H 110.0 . . ?
O1E C12E C11E 110.0(6) . . ?
O1E C12E H12G 109.7 . . ?
O1E C12E H12H 109.7 . . ?
C11E C12E H12G 109.7 . . ?
C11E C12E H12H 109.7 . . ?
H12G C12E H12H 108.2 . . ?
C1D O1D C12D 111(3) . . ?
C1F O1F C12F 111(4) . . ?
C2D O2D C3D 129(5) . . ?
C3F O2F C2F 111(4) . . ?
C4D O3D C5D 117(5) . . ?
C4F O3F C5F 109(5) . . ?
C6D O4D C7D 103(3) . . ?
C7F O4F C6F 110(4) . . ?
C9D O5D C8D 105(3) . . ?
C8F O5F C9F 116(4) . . ?
C10D O6D C11D 107(4) . . ?
C10F O6F C11F 113(4) . . ?
O1D C1D H1DA 108.2 . . ?
O1D C1D H1DB 108.2 . . ?
O1D C1D C2D 116(4) . . ?
H1DA C1D H1DB 107.3 . . ?
C2D C1D H1DA 108.2 . . ?
C2D C1D H1DB 108.2 . . ?
O1F C1F H1FA 108.8 . . ?
O1F C1F H1FB 108.8 . . ?
O1F C1F C2F 114(5) . . ?
H1FA C1F H1FB 107.7 . . ?
C2F C1F H1FA 108.8 . . ?
C2F C1F H1FB 108.8 . . ?
O2D C2D C1D 115(4) . . ?
O2D C2D H2DA 108.5 . . ?
O2D C2D H2DB 108.5 . . ?
C1D C2D H2DA 108.5 . . ?
C1D C2D H2DB 108.5 . . ?
H2DA C2D H2DB 107.5 . . ?
O2F C2F C1F 105(4) . . ?
O2F C2F H2FA 110.8 . . ?
O2F C2F H2FB 110.8 . . ?
C1F C2F H2FA 110.8 . . ?
C1F C2F H2FB 110.8 . . ?
H2FA C2F H2FB 108.9 . . ?
O2D C3D H3DA 108.4 . . ?
O2D C3D H3DB 108.4 . . ?
O2D C3D C4D 116(5) . . ?
H3DA C3D H3DB 107.4 . . ?
C4D C3D H3DA 108.4 . . ?
C4D C3D H3DB 108.4 . . ?
O2F C3F H3FA 109.5 . . ?
O2F C3F H3FB 109.5 . . ?
O2F C3F C4F 111(5) . . ?
H3FA C3F H3FB 108.1 . . ?
C4F C3F H3FA 109.5 . . ?
C4F C3F H3FB 109.5 . . ?
O3D C4D C3D 111(4) . . ?
O3D C4D H4DA 109.5 . . ?
O3D C4D H4DB 109.5 . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 108.0 . . ?
O3F C4F C3F 108(5) . . ?
O3F C4F H4FA 110.2 . . ?
O3F C4F H4FB 110.2 . . ?
C3F C4F H4FA 110.2 . . ?
C3F C4F H4FB 110.2 . . ?
H4FA C4F H4FB 108.5 . . ?
O3D C5D H5DA 106.7 . . ?
O3D C5D H5DB 106.7 . . ?
O3D C5D C6D 123(5) . . ?
H5DA C5D H5DB 106.6 . . ?
C6D C5D H5DA 106.7 . . ?
C6D C5D H5DB 106.7 . . ?
O3F C5F H5FA 108.5 . . ?
O3F C5F H5FB 108.5 . . ?
O3F C5F C6F 115(6) . . ?
H5FA C5F H5FB 107.5 . . ?
C6F C5F H5FA 108.5 . . ?
C6F C5F H5FB 108.5 . . ?
O4D C6D C5D 95(4) . . ?
O4D C6D H6DA 112.8 . . ?
O4D C6D H6DB 112.8 . . ?
C5D C6D H6DA 112.8 . . ?
C5D C6D H6DB 112.8 . . ?
H6DA C6D H6DB 110.3 . . ?
O4F C6F C5F 109(5) . . ?
O4F C6F H6FA 109.9 . . ?
O4F C6F H6FB 109.9 . . ?
C5F C6F H6FA 109.9 . . ?
C5F C6F H6FB 109.9 . . ?
H6FA C6F H6FB 108.3 . . ?
O4D C7D H7DA 109.2 . . ?
O4D C7D H7DB 109.2 . . ?
O4D C7D C8D 112(4) . . ?
H7DA C7D H7DB 107.9 . . ?
C8D C7D H7DA 109.2 . . ?
C8D C7D H7DB 109.2 . . ?
O4F C7F H7FA 110.5 . . ?
O4F C7F H7FB 110.5 . . ?
O4F C7F C8F 106(5) . . ?
H7FA C7F H7FB 108.7 . . ?
C8F C7F H7FA 110.5 . . ?
C8F C7F H7FB 110.5 . . ?
O5D C8D C7D 105(4) . . ?
O5D C8D H8DA 110.7 . . ?
O5D C8D H8DB 110.7 . . ?
C7D C8D H8DA 110.7 . . ?
C7D C8D H8DB 110.7 . . ?
H8DA C8D H8DB 108.8 . . ?
O5F C8F C7F 115(5) . . ?
O5F C8F H8FA 108.5 . . ?
O5F C8F H8FB 108.5 . . ?
C7F C8F H8FA 108.5 . . ?
C7F C8F H8FB 108.5 . . ?
H8FA C8F H8FB 107.5 . . ?
O5D C9D H9DA 109.3 . . ?
O5D C9D H9DB 109.3 . . ?
O5D C9D C10D 112(4) . . ?
H9DA C9D H9DB 108.0 . . ?
C10D C9D H9DA 109.3 . . ?
C10D C9D H9DB 109.3 . . ?
O5F C9F H9FA 110.6 . . ?
O5F C9F H9FB 110.6 . . ?
O5F C9F C10F 106(4) . . ?
H9FA C9F H9FB 108.7 . . ?
C10F C9F H9FA 110.6 . . ?
C10F C9F H9FB 110.6 . . ?
O6D C10D C9D 111(4) . . ?
O6D C10D H10I 109.5 . . ?
O6D C10D H10J 109.5 . . ?
C9D C10D H10I 109.5 . . ?
C9D C10D H10J 109.5 . . ?
H10I C10D H10J 108.1 . . ?
O6F C10F C9F 111(4) . . ?
O6F C10F H10K 109.4 . . ?
O6F C10F H10L 109.4 . . ?
C9F C10F H10K 109.4 . . ?
C9F C10F H10L 109.4 . . ?
H10K C10F H10L 108.0 . . ?
O6D C11D H11I 110.6 . . ?
O6D C11D H11J 110.6 . . ?
O6D C11D C12D 106(5) . . ?
H11I C11D H11J 108.7 . . ?
C12D C11D H11I 110.6 . . ?
C12D C11D H11J 110.6 . . ?
O6F C11F H11K 109.6 . . ?
O6F C11F H11L 109.6 . . ?
O6F C11F C12F 110(5) . . ?
H11K C11F H11L 108.2 . . ?
C12F C11F H11K 109.6 . . ?
C12F C11F H11L 109.6 . . ?
O1D C12D C11D 110(4) . . ?
O1D C12D H12I 109.7 . . ?
O1D C12D H12J 109.7 . . ?
C11D C12D H12I 109.7 . . ?
C11D C12D H12J 109.7 . . ?
H12I C12D H12J 108.2 . . ?
O1F C12F C11F 108(5) . . ?
O1F C12F H12K 110.0 . . ?
O1F C12F H12L 110.0 . . ?
C11F C12F H12K 110.0 . . ?
C11F C12F H12L 110.0 . . ?
H12K C12F H12L 108.4 . . ?
F2F B1F F1F 108(3) . . ?
F2F B1F F4F 108(3) . . ?
F3F B1F F1F 104(3) . . ?
F3F B1F F2F 113(3) . . ?
F3F B1F F4F 116(3) . . ?
F4F B1F F1F 108(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.717(3)
2 0.283(3)

